Mercurial > repos > galaxyp > peptideshaker
changeset 17:6cdbfdffb38e draft
Uploaded
| author | iracooke |
|---|---|
| date | Wed, 25 Jun 2014 11:49:19 -0400 |
| parents | 186fdc4b3310 |
| children | a5f9b959d5d1 |
| files | #env.sh# COPYING LICENSE README.md README_GALAXYP.md README_REPO.md build_mods_loc.py datatypes_conf.xml dbtoolkit-4.2/LICENSE-2.0.txt dbtoolkit-4.2/dbtoolkit-4.2.jar dbtoolkit-4.2/lib/jargs-1.0.jar dbtoolkit-4.2/lib/jargs-1.0.jar~ dbtoolkit-4.2/lib/log4j-1.2.12.jar dbtoolkit-4.2/lib/utilities-3.8.7.jar peptide_shaker.xml peptideshaker.py repository_dependencies.xml reverse.py reverse.xml searchGUI_mods.xml searchGUI_usermods.xml searchgui_mods.loc searchgui_mods.loc.sample test-data/._tinyoutput.cps test-data/tinydb.fasta test-data/tinyoutput.cps test-data/tinyspectra.mgf tool_dependencies.xml update.sh |
| diffstat | 29 files changed, 6298 insertions(+), 4629 deletions(-) [+] |
line wrap: on
line diff
--- a/#env.sh# Mon Sep 16 17:32:18 2013 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,3 +0,0 @@ - -export PATH=/path/to/2134123412341/tint_proteomics_scripts/:$PATH -
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/COPYING Wed Jun 25 11:49:19 2014 -0400 @@ -0,0 +1,121 @@ +Creative Commons Legal Code + +CC0 1.0 Universal + + CREATIVE COMMONS CORPORATION IS NOT A LAW FIRM AND DOES NOT PROVIDE + LEGAL SERVICES. DISTRIBUTION OF THIS DOCUMENT DOES NOT CREATE AN + ATTORNEY-CLIENT RELATIONSHIP. CREATIVE COMMONS PROVIDES THIS + INFORMATION ON AN "AS-IS" BASIS. CREATIVE COMMONS MAKES NO WARRANTIES + REGARDING THE USE OF THIS DOCUMENT OR THE INFORMATION OR WORKS + PROVIDED HEREUNDER, AND DISCLAIMS LIABILITY FOR DAMAGES RESULTING FROM + THE USE OF THIS DOCUMENT OR THE INFORMATION OR WORKS PROVIDED + HEREUNDER. + +Statement of Purpose + +The laws of most jurisdictions throughout the world automatically confer +exclusive Copyright and Related Rights (defined below) upon the creator +and subsequent owner(s) (each and all, an "owner") of an original work of +authorship and/or a database (each, a "Work"). + +Certain owners wish to permanently relinquish those rights to a Work for +the purpose of contributing to a commons of creative, cultural and +scientific works ("Commons") that the public can reliably and without fear +of later claims of infringement build upon, modify, incorporate in other +works, reuse and redistribute as freely as possible in any form whatsoever +and for any purposes, including without limitation commercial purposes. +These owners may contribute to the Commons to promote the ideal of a free +culture and the further production of creative, cultural and scientific +works, or to gain reputation or greater distribution for their Work in +part through the use and efforts of others. + +For these and/or other purposes and motivations, and without any +expectation of additional consideration or compensation, the person +associating CC0 with a Work (the "Affirmer"), to the extent that he or she +is an owner of Copyright and Related Rights in the Work, voluntarily +elects to apply CC0 to the Work and publicly distribute the Work under its +terms, with knowledge of his or her Copyright and Related Rights in the +Work and the meaning and intended legal effect of CC0 on those rights. + +1. Copyright and Related Rights. A Work made available under CC0 may be +protected by copyright and related or neighboring rights ("Copyright and +Related Rights"). Copyright and Related Rights include, but are not +limited to, the following: + + i. the right to reproduce, adapt, distribute, perform, display, + communicate, and translate a Work; + ii. moral rights retained by the original author(s) and/or performer(s); +iii. publicity and privacy rights pertaining to a person's image or + likeness depicted in a Work; + iv. rights protecting against unfair competition in regards to a Work, + subject to the limitations in paragraph 4(a), below; + v. rights protecting the extraction, dissemination, use and reuse of data + in a Work; + vi. database rights (such as those arising under Directive 96/9/EC of the + European Parliament and of the Council of 11 March 1996 on the legal + protection of databases, and under any national implementation + thereof, including any amended or successor version of such + directive); and +vii. other similar, equivalent or corresponding rights throughout the + world based on applicable law or treaty, and any national + implementations thereof. + +2. Waiver. To the greatest extent permitted by, but not in contravention +of, applicable law, Affirmer hereby overtly, fully, permanently, +irrevocably and unconditionally waives, abandons, and surrenders all of +Affirmer's Copyright and Related Rights and associated claims and causes +of action, whether now known or unknown (including existing as well as +future claims and causes of action), in the Work (i) in all territories +worldwide, (ii) for the maximum duration provided by applicable law or +treaty (including future time extensions), (iii) in any current or future +medium and for any number of copies, and (iv) for any purpose whatsoever, +including without limitation commercial, advertising or promotional +purposes (the "Waiver"). Affirmer makes the Waiver for the benefit of each +member of the public at large and to the detriment of Affirmer's heirs and +successors, fully intending that such Waiver shall not be subject to +revocation, rescission, cancellation, termination, or any other legal or +equitable action to disrupt the quiet enjoyment of the Work by the public +as contemplated by Affirmer's express Statement of Purpose. + +3. Public License Fallback. Should any part of the Waiver for any reason +be judged legally invalid or ineffective under applicable law, then the +Waiver shall be preserved to the maximum extent permitted taking into +account Affirmer's express Statement of Purpose. In addition, to the +extent the Waiver is so judged Affirmer hereby grants to each affected +person a royalty-free, non transferable, non sublicensable, non exclusive, +irrevocable and unconditional license to exercise Affirmer's Copyright and +Related Rights in the Work (i) in all territories worldwide, (ii) for the +maximum duration provided by applicable law or treaty (including future +time extensions), (iii) in any current or future medium and for any number +of copies, and (iv) for any purpose whatsoever, including without +limitation commercial, advertising or promotional purposes (the +"License"). The License shall be deemed effective as of the date CC0 was +applied by Affirmer to the Work. Should any part of the License for any +reason be judged legally invalid or ineffective under applicable law, such +partial invalidity or ineffectiveness shall not invalidate the remainder +of the License, and in such case Affirmer hereby affirms that he or she +will not (i) exercise any of his or her remaining Copyright and Related +Rights in the Work or (ii) assert any associated claims and causes of +action with respect to the Work, in either case contrary to Affirmer's +express Statement of Purpose. + +4. Limitations and Disclaimers. + + a. No trademark or patent rights held by Affirmer are waived, abandoned, + surrendered, licensed or otherwise affected by this document. + b. Affirmer offers the Work as-is and makes no representations or + warranties of any kind concerning the Work, express, implied, + statutory or otherwise, including without limitation warranties of + title, merchantability, fitness for a particular purpose, non + infringement, or the absence of latent or other defects, accuracy, or + the present or absence of errors, whether or not discoverable, all to + the greatest extent permissible under applicable law. + c. Affirmer disclaims responsibility for clearing rights of other persons + that may apply to the Work or any use thereof, including without + limitation any person's Copyright and Related Rights in the Work. + Further, Affirmer disclaims responsibility for obtaining any necessary + consents, permissions or other rights required for any use of the + Work. + d. Affirmer understands and acknowledges that Creative Commons is not a + party to this document and has no duty or obligation with respect to + this CC0 or use of the Work.
--- a/LICENSE Mon Sep 16 17:32:18 2013 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,11 +0,0 @@ ---2012-09-19 08:46:18-- http://www.apache.org/licenses/LICENSE-2.0.txt -Resolving www.apache.org... 140.211.11.131, 192.87.106.229, 2001:610:1:80bc:192:87:106:229 -Connecting to www.apache.org|140.211.11.131|:80... connected. -HTTP request sent, awaiting response... 200 OK -Length: 11358 (11K) [text/plain] -Saving to: “LICENSE-2.0.txt” - - 0K .......... . 100% 200K=0.06s - -2012-09-19 08:46:18 (200 KB/s) - “LICENSE-2.0.txt” saved [11358/11358] -
--- a/README.md Mon Sep 16 17:32:18 2013 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,40 +0,0 @@ -Tool wrapper for SearchGUI + PeptideShaker. This tool takes any number -of mgf files and performs X! Tandem and OMSSA searches on these via -SearchGUI and merges the results using PeptideShaker. - -For Galaxy-P we are installing this tool via CloudBioLinux -(https://github.com/jmchilton/cloudbiolinux/blob/proteomics/cloudbio/custom/bio_proteomics.py). While -this fabric script may not be exactly appropriate for your environment -it may serve as a template for how to install this software. In -particular these tools require CLI wrappers to be placed for -PeptideShaker and SearchGUI that can be installed as demostrated in -these fabric functions. - -Note: Also SearchGUI requires a version greater than 1.12.2 which -contained several bugs preventing this from working on the -command-line and via Linux. - -Also, PeptideShaker may require xvfb to simulate an X environment if -this is installed on a headless server. -# Obtaining Tools - -Repositories for all Galaxy-P tools can be found at -https:/bitbucket.org/galaxyp/. - -# Contact - -Please send suggestions for improvements and bug reports to -jmchilton@gmail.com. - -# License - -All Galaxy-P tools are licensed under the Apache License Version 2.0 -unless otherwise documented. - -# Tool Versioning - -Galaxy-P tools will have versions of the form X.Y.Z. Versions -differing only after the second decimal should be completely -compatible with each other. Breaking changes should result in an -increment of the number before and/or after the first decimal. All -tools of version less than 1.0.0 should be considered beta.
--- a/README_GALAXYP.md Mon Sep 16 17:32:18 2013 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,22 +0,0 @@ -# Obtaining Tools - -Repositories for all Galaxy-P tools can be found at -https:/bitbucket.org/galaxyp/. - -# Contact - -Please send suggestions for improvements and bug reports to -jmchilton@gmail.com. - -# License - -All Galaxy-P tools are licensed under the Apache License Version 2.0 -unless otherwise documented. - -# Tool Versioning - -Galaxy-P tools will have versions of the form X.Y.Z. Versions -differing only after the second decimal should be completely -compatible with each other. Breaking changes should result in an -increment of the number before and/or after the first decimal. All -tools of version less than 1.0.0 should be considered beta.
--- a/README_REPO.md Mon Sep 16 17:32:18 2013 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,18 +0,0 @@ -Tool wrapper for SearchGUI + PeptideShaker. This tool takes any number -of mgf files and performs X! Tandem and OMSSA searches on these via -SearchGUI and merges the results using PeptideShaker. - -For Galaxy-P we are installing this tool via CloudBioLinux -(https://github.com/jmchilton/cloudbiolinux/blob/proteomics/cloudbio/custom/bio_proteomics.py). While -this fabric script may not be exactly appropriate for your environment -it may serve as a template for how to install this software. In -particular these tools require CLI wrappers to be placed for -PeptideShaker and SearchGUI that can be installed as demostrated in -these fabric functions. - -Note: Also SearchGUI requires a version greater than 1.12.2 which -contained several bugs preventing this from working on the -command-line and via Linux. - -Also, PeptideShaker may require xvfb to simulate an X environment if -this is installed on a headless server.
--- a/build_mods_loc.py Mon Sep 16 17:32:18 2013 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,12 +0,0 @@ -#!/usr/bin/env python - -import xml.etree.ElementTree as ET -from os.path import exists - -with open("searchgui_mods.loc", "w") as output: - for mods_path in ["searchGUI_mods.xml", "searchGUI_usermods.xml"]: - tree = ET.parse(mods_path) - modifications_el = tree.getroot() - for mod in modifications_el.findall("{http://www.ncbi.nlm.nih.gov}MSModSpec"): - name_el = mod.find("{http://www.ncbi.nlm.nih.gov}MSModSpec_name") - output.write("%s\n" % name_el.text.lower())
--- a/datatypes_conf.xml Mon Sep 16 17:32:18 2013 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,9 +0,0 @@ -<?xml version="1.0"?> -<datatypes> - <datatype_files> - <datatype_file name="peptideshaker.py"/> - </datatype_files> - <registration> - <datatype extension="cps" type="galaxy.datatypes.peptideshaker:Cps" display_in_upload="true" /> - </registration> -</datatypes>
--- a/dbtoolkit-4.2/LICENSE-2.0.txt Mon Sep 16 17:32:18 2013 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,202 +0,0 @@ - - Apache License - Version 2.0, January 2004 - http://www.apache.org/licenses/ - - TERMS AND CONDITIONS FOR USE, REPRODUCTION, AND DISTRIBUTION - - 1. Definitions. - - "License" shall mean the terms and conditions for use, reproduction, - and distribution as defined by Sections 1 through 9 of this document. - - "Licensor" shall mean the copyright owner or entity authorized by - the copyright owner that is granting the License. - - "Legal Entity" shall mean the union of the acting entity and all - other entities that control, are controlled by, or are under common - control with that entity. For the purposes of this definition, - "control" means (i) the power, direct or indirect, to cause the - direction or management of such entity, whether by contract or - otherwise, or (ii) ownership of fifty percent (50%) or more of the - outstanding shares, or (iii) beneficial ownership of such entity. - - "You" (or "Your") shall mean an individual or Legal Entity - exercising permissions granted by this License. - - "Source" form shall mean the preferred form for making modifications, - including but not limited to software source code, documentation - source, and configuration files. - - "Object" form shall mean any form resulting from mechanical - transformation or translation of a Source form, including but - not limited to compiled object code, generated documentation, - and conversions to other media types. - - "Work" shall mean the work of authorship, whether in Source or - Object form, made available under the License, as indicated by a - copyright notice that is included in or attached to the work - (an example is provided in the Appendix below). - - "Derivative Works" shall mean any work, whether in Source or Object - form, that is based on (or derived from) the Work and for which the - editorial revisions, annotations, elaborations, or other modifications - represent, as a whole, an original work of authorship. For the purposes - of this License, Derivative Works shall not include works that remain - separable from, or merely link (or bind by name) to the interfaces of, - the Work and Derivative Works thereof. - - "Contribution" shall mean any work of authorship, including - the original version of the Work and any modifications or additions - to that Work or Derivative Works thereof, that is intentionally - submitted to Licensor for inclusion in the Work by the copyright owner - or by an individual or Legal Entity authorized to submit on behalf of - the copyright owner. For the purposes of this definition, "submitted" - means any form of electronic, verbal, or written communication sent - to the Licensor or its representatives, including but not limited to - communication on electronic mailing lists, source code control systems, - and issue tracking systems that are managed by, or on behalf of, the - Licensor for the purpose of discussing and improving the Work, but - excluding communication that is conspicuously marked or otherwise - designated in writing by the copyright owner as "Not a Contribution." - - "Contributor" shall mean Licensor and any individual or Legal Entity - on behalf of whom a Contribution has been received by Licensor and - subsequently incorporated within the Work. - - 2. Grant of Copyright License. Subject to the terms and conditions of - this License, each Contributor hereby grants to You a perpetual, - worldwide, non-exclusive, no-charge, royalty-free, irrevocable - copyright license to reproduce, prepare Derivative Works of, - publicly display, publicly perform, sublicense, and distribute the - Work and such Derivative Works in Source or Object form. - - 3. Grant of Patent License. Subject to the terms and conditions of - this License, each Contributor hereby grants to You a perpetual, - worldwide, non-exclusive, no-charge, royalty-free, irrevocable - (except as stated in this section) patent license to make, have made, - use, offer to sell, sell, import, and otherwise transfer the Work, - where such license applies only to those patent claims licensable - by such Contributor that are necessarily infringed by their - Contribution(s) alone or by combination of their Contribution(s) - with the Work to which such Contribution(s) was submitted. If You - institute patent litigation against any entity (including a - cross-claim or counterclaim in a lawsuit) alleging that the Work - or a Contribution incorporated within the Work constitutes direct - or contributory patent infringement, then any patent licenses - granted to You under this License for that Work shall terminate - as of the date such litigation is filed. - - 4. Redistribution. You may reproduce and distribute copies of the - Work or Derivative Works thereof in any medium, with or without - modifications, and in Source or Object form, provided that You - meet the following conditions: - - (a) You must give any other recipients of the Work or - Derivative Works a copy of this License; and - - (b) You must cause any modified files to carry prominent notices - stating that You changed the files; and - - (c) You must retain, in the Source form of any Derivative Works - that You distribute, all copyright, patent, trademark, and - attribution notices from the Source form of the Work, - excluding those notices that do not pertain to any part of - the Derivative Works; and - - (d) If the Work includes a "NOTICE" text file as part of its - distribution, then any Derivative Works that You distribute must - include a readable copy of the attribution notices contained - within such NOTICE file, excluding those notices that do not - pertain to any part of the Derivative Works, in at least one - of the following places: within a NOTICE text file distributed - as part of the Derivative Works; within the Source form or - documentation, if provided along with the Derivative Works; or, - within a display generated by the Derivative Works, if and - wherever such third-party notices normally appear. The contents - of the NOTICE file are for informational purposes only and - do not modify the License. You may add Your own attribution - notices within Derivative Works that You distribute, alongside - or as an addendum to the NOTICE text from the Work, provided - that such additional attribution notices cannot be construed - as modifying the License. - - You may add Your own copyright statement to Your modifications and - may provide additional or different license terms and conditions - for use, reproduction, or distribution of Your modifications, or - for any such Derivative Works as a whole, provided Your use, - reproduction, and distribution of the Work otherwise complies with - the conditions stated in this License. - - 5. Submission of Contributions. Unless You explicitly state otherwise, - any Contribution intentionally submitted for inclusion in the Work - by You to the Licensor shall be under the terms and conditions of - this License, without any additional terms or conditions. - Notwithstanding the above, nothing herein shall supersede or modify - the terms of any separate license agreement you may have executed - with Licensor regarding such Contributions. - - 6. Trademarks. This License does not grant permission to use the trade - names, trademarks, service marks, or product names of the Licensor, - except as required for reasonable and customary use in describing the - origin of the Work and reproducing the content of the NOTICE file. - - 7. Disclaimer of Warranty. Unless required by applicable law or - agreed to in writing, Licensor provides the Work (and each - Contributor provides its Contributions) on an "AS IS" BASIS, - WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or - implied, including, without limitation, any warranties or conditions - of TITLE, NON-INFRINGEMENT, MERCHANTABILITY, or FITNESS FOR A - PARTICULAR PURPOSE. You are solely responsible for determining the - appropriateness of using or redistributing the Work and assume any - risks associated with Your exercise of permissions under this License. - - 8. Limitation of Liability. In no event and under no legal theory, - whether in tort (including negligence), contract, or otherwise, - unless required by applicable law (such as deliberate and grossly - negligent acts) or agreed to in writing, shall any Contributor be - liable to You for damages, including any direct, indirect, special, - incidental, or consequential damages of any character arising as a - result of this License or out of the use or inability to use the - Work (including but not limited to damages for loss of goodwill, - work stoppage, computer failure or malfunction, or any and all - other commercial damages or losses), even if such Contributor - has been advised of the possibility of such damages. - - 9. Accepting Warranty or Additional Liability. While redistributing - the Work or Derivative Works thereof, You may choose to offer, - and charge a fee for, acceptance of support, warranty, indemnity, - or other liability obligations and/or rights consistent with this - License. However, in accepting such obligations, You may act only - on Your own behalf and on Your sole responsibility, not on behalf - of any other Contributor, and only if You agree to indemnify, - defend, and hold each Contributor harmless for any liability - incurred by, or claims asserted against, such Contributor by reason - of your accepting any such warranty or additional liability. - - END OF TERMS AND CONDITIONS - - APPENDIX: How to apply the Apache License to your work. - - To apply the Apache License to your work, attach the following - boilerplate notice, with the fields enclosed by brackets "[]" - replaced with your own identifying information. (Don't include - the brackets!) The text should be enclosed in the appropriate - comment syntax for the file format. We also recommend that a - file or class name and description of purpose be included on the - same "printed page" as the copyright notice for easier - identification within third-party archives. - - Copyright [yyyy] [name of copyright owner] - - Licensed under the Apache License, Version 2.0 (the "License"); - you may not use this file except in compliance with the License. - You may obtain a copy of the License at - - http://www.apache.org/licenses/LICENSE-2.0 - - Unless required by applicable law or agreed to in writing, software - distributed under the License is distributed on an "AS IS" BASIS, - WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. - See the License for the specific language governing permissions and - limitations under the License.
--- a/dbtoolkit-4.2/lib/jargs-1.0.jar Mon Sep 16 17:32:18 2013 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,48 +0,0 @@ -<?xml version="1.0"?> -<tool_dependency> - <package name="SearchGUI" version="1.13.1"> - <install version="1.0"> - <actions> - <action type="download_by_url">http://searchgui.googlecode.com/files/SearchGUI-1.13.1_mac_and_linux.zip</action> - <action type="shell_command">tar -xf $DIR_NAME/*.tar</action> - <action type="shell_command">cd $DIR_NAME</action> - <action type="shell_command">chmod -R $DIR_NAME/*resources</action> - <action type="move_directory_files"> - <source_directory>.</source_directory> - <destination_directory>$INSTALL_DIR/</destination_directory> - </action> - <action type="shell_command">mkdir -p $BIN_DIR</action> - <action type="set_environment"> - <environment_variable name="PATH" action="prepend_to">$INSTALL_DIR</environment_variable> - </action> - </actions> - </install> - <readme> - This package downloads and installs the SearchGUI scripts develped as part of the Peptideshaker tool. - (https://github.com/jmchilton/peptide-shaker). - - </readme> - </package> - - <package name="PeptideShaker" version="0.20.1"> - <install version="1.0"> - <actions> - <action type="download_by_url">http://peptide-shaker.googlecode.com/files/PeptideShaker-0.20.1.zip</action> - <action type="shell_command">chmod -R o+w resources</action> - <action type="move_directory_files"> - <source_directory>.</source_directory> - <destination_directory>$INSTALL_DIR/</destination_directory> - </action> - <action type="shell_command">mkdir -p $BIN_DIR</action> - <action type="set_environment"> - <environment_variable name="PATH" action="prepend_to">$INSTALL_DIR</environment_variable> - </action> - </actions> - </install> - <readme> - This package downloads and installs the peptideshaker tool as a part of the peptideshaker framework. - (https://github.com/jmchilton/peptide-shaker). - - </readme> - </package> -</tool_dependency>
--- a/peptide_shaker.xml Mon Sep 16 17:32:18 2013 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,228 +0,0 @@ -<tool id="peptide_shaker" name="Peptide Shaker" version="0.1.0"> - <!-- TODO: Set defaults for weights correctly --> - <description> - Peform protein identification combining X! Tandem and OMSSA (using SearchGUI) and PeptideShaker pipeline. - </description> - <command> - #from datetime import datetime - #set $exp_str = "Galaxy Experiment %s" % datetime.now().strftime("%Y%m%d%H%M%s") - #set $samp_str = "Sample %s" % datetime.now().strftime("%Y%m%d%H%M%s") - mkdir spectra; - mkdir output; - mkdir output_reports; - cwd=`pwd`; - #for $mgf in $peak_lists: - #set $input_name = $mgf.display_name.replace(".mgf", "") + ".mgf" - ln -s '$mgf' 'spectra/$input_name'; - #end for - SearchCLI \ - -spectrum_files \$cwd/spectra \ - -output_folder \$cwd/output \ - -ppm $precursor_ion_tol_units \ - -prec_tol $precursor_ion_tol \ - -frag_tol $fragment_tol \ - -enzyme '$enzyme' \ - #set $fixed_mods_str = $fixed_modifications or '' - #set $variable_mods_str = $variable_modifications or '' - #if $fixed_mods_str - -fixed_mods "$fixed_mods_str" \ - #end if - #if $variable_mods_str - -variable_mods "$variable_mods_str" \ - #end if - -mc $missed_cleavages \ - #if $advanced.specify: - -xtandem $advanced.xtandem \ - #if $advanced.omssa.run_omssa - #set $omssa = 1 - #else - #set $omssa = 0 - #end if - -omssa $omssa \ - #if $omssa == 1 - -hitlist_length ${advanced.omssa.hitlist_length} \ - -remove_prec ${advanced.omssa.remove_precursor} \ - -scale_prec ${advanced.omssa.scale_precursor} \ - -estimate_charge ${advanced.omssa.estimate_charge} \ - #end if - #end if - -db $input_database; - PeptideShakerCLI \ - -experiment '$exp_str' \ - -sample '$samp_str' \ - -replicate 1 \ - -spectrum_files \$cwd/spectra \ - -identification_files \$cwd/output \ - -search_params \$cwd/output/SearchGUI.parameters \ - -out_txt_1 \$cwd/output_reports \ - #if $processing_options.specify - -protein_FDR ${processing_options.protein_fdr} \ - -peptide_FDR ${processing_options.peptide_fdr} \ - -psm_FDR ${processing_options.psm_fdr} \ - -psm_FLR ${processing_options.psm_flr} \ - #if str($processing_options.a_score.use) == "1" - #set $a_score = 1 - #else - #set $a_score = 0 - #end if - -a_score $a_score \ - #if str($a_score) == "1" - -a_score_neutral_losses ${processing_options.a_score.neutral_losses} \ - #end if - #end if - #if $filtering_options.specify - -min_peptide_length ${filtering_options.min_peptide_length} \ - -max_peptide_length ${filtering_options.max_peptide_length} \ - -max_precursor_error ${filtering_options.max_precursor_error} \ - -max_precursor_error_type ${filtering_options.max_precursor_error_type} \ - -max_xtandem_e ${filtering_options.max_xtandem_e} \ - -max_omssa_e ${filtering_options.max_omssa_e} \ - -exclude_unknown_ptms ${filtering_options.exclude_unknown_ptms} \ - #end if - -out \$cwd/output.cps ; - mv output_reports/*peptides.txt peptides.txt ; - mv output_reports/*psms.txt psms.txt ; - mv output_reports/*proteins.txt proteins.txt - </command> - <stdio> - <exit_code range="1:" level="fatal" description="Job Failed" /> - </stdio> - <inputs> - <param format="fasta" name="input_database" type="data" label="Protein Database" help="Select FASTA database from history. Typically, a target-decoy database is incorporated into the Scaffold engine for FDR analysis"/> - <param format="mgf" name="peak_lists" type="data" multiple="true" label="Input Peak Lists (mgf)" help="Select appropriate MGF dataset(s) from history" /> - <param name="precursor_ion_tol_units" type="select" label="Precursor Ion Tolerance Units" help="Select based on instrument used, as different machines provide different quality of spectra. ppm is a standard for most precursor ions"> - <option value="1">Parts per million (ppm)</option> - <option value="0">Daltons</option> - </param> - <param name="precursor_ion_tol" type="float" value="10" label="Percursor Ion Tolerance" help="Provide error value for precursor ion, based on instrument used. 10 ppm recommended for Orbitrap instrument"/> - <param name="fragment_tol" type="float" value="0.5" label="Fragment Tolerance (Daltons)" help="Provide error value for fragment ions, based on instrument used"/> - <param name="enzyme" type="select" label="Enzyme" help="Which enzyme was used for protein digest in experiment? In most cases, trypsin is used"> - <option value="Trypsin">Trypsin</option> - <option value="Arg-C">Arg-C</option> - <option value="CNBr">CNBr</option> - <option value="Chymotrypsin (FYWL)">Chymotrypsin (FYWL)</option> - <option value="Formic Acid">Formic Acid</option> - <option value="Lys-C">Lys-C</option> - <option value="Lys-C, no P rule">Lys-C, no P rule</option> - <option value="Pepsin A">Pepsin A</option> - <option value="Trypsin + CNBr">Trypsin + CNBr</option> - <option value="Trypsin + Chymotrypsin (FYWLKR)">Trypsin + Chymotrypsin (FYWLKR)</option> - <option value="Trypsin, no P rule">Trypsin, no P rule</option> - <option value="whole protein">whole protein</option> - <option value="Asp-N">Asp-N</option> - <option value="Glu-C">Glu-C</option> - <option value="Asp-N + Glu-C">Asp-N + Glu-C</option> - <option value="Top-Down">Top-Down</option> - <option value="Semi-Tryptic">Semi-Tryptic</option> - <option value="No enzyme">No enzyme</option> - <option value="Chymotrypsin, no P rule (FYWL)">Chymotrypsin, no P rule (FYWL)</option> - <option value="Asp-N (DE)">Asp-N (DE)</option> - <option value="Glu-C (DE)">Glu-C (DE)</option> - <option value="Lys-N (K)">Lys-N (K)</option> - <option value="Thermolysin, no P rule">Thermolysin, no P rule</option> - <option value="Semi-Chymotrypsin (FYWL)">Semi-Chymotrypsin (FYWL)</option> - <option value="Semi-Glu-C">Semi-Glu-C</option> - </param> - <param name="missed_cleavages" type="integer" value="2" label="Maximum Missed Cleavages" help="Allow peptides to contain up to this many missed enzyme cleavage sites. 2 is the recommended value"/> - <param name="fixed_modifications" type="select" label="Fixed Modifications" multiple="true" help="Occurs in known places on peptide sequence. Hold the appropriate key while clicking to select multiple items"> - <options from_file="searchgui_mods.loc"> - <column name="name" index="0" /> - <column name="value" index="0" /> - </options> - </param> - <param name="variable_modifications" type="select" label="Variable Modifications" multiple="true" help="Can occur anywhere on the peptide sequence; adds additional error to search score. Hold the appropriate key while clicking to select multiple items"> - <options from_file="searchgui_mods.loc"> - <column name="name" index="0" /> - <column name="value" index="0" /> - </options> - </param> - <param name="min_charge" label="Minimum Charge" value="2" type="integer" help="Lowest searched charge value for fragment ions"/> - <param name="max_charge" label="Maximum Charge" value="4" type="integer" help="Highest searched charge value for fragment ions"/> - <param name="forward_ion" label="Forward Ion" type="select" help="Searched fragment ion type. Select a, b or c based on collisions induced in experiment"> - <option value="a">a</option> - <option value="b" selected="true">b</option> - <option value="c">c</option> - </param> - <param name="reverse_ion" label="Reverse Ion" type="select" help="Searched fragment ion type. Select x, y, or z based on collisions induced in experiment"> - <option value="x">x</option> - <option value="y" selected="true">y</option> - <option value="z">z</option> - </param> - <conditional name="advanced"> - <param name="specify" label="Specify Advanced Search Options" type="boolean" truevalue="true" falsevalue="false" help=" Run X! Tandem, OMSSA, or both and provide options for OMSSA search"/> - <when value="false" /> - <when value="true"> - <param name="xtandem" label="Run X! Tandem" type="boolean" truevalue="1" falsevalue="0" checked="true" /> - <conditional name="omssa"> - <param name="run_omssa" label="Run OMSSA" type="boolean" truevalue="1" falsevalue="0" checked="true" /> - <when value="0" /> - <when value="1"> - <param name="hitlist_length" label="OMSSA: Hit List Length" type="integer" value="25" /> - <param name="remove_precursor" label="OMSSA: Remove Precurosr" type="boolean" truevalue="1" falsevalue="0" checked="true"/> - <param name="scale_precursor" label="OMSSA: Scale Precursor Mass" type="boolean" truevalue="1" falsevalue="0" checked="false"/> - <param name="estimate_charge" label="OMSSA: Estimate Charge" type="boolean" truevalue="1" falsevalue="0" checked="true" /> - </when> - </conditional> - </when> - </conditional> - <conditional name="processing_options"> - <param name="specify" label="Specify Advanced PeptideShaker Processing Options" type="boolean" truevalue="true" falsevalue="false" help="Select and provide False Discovery Rate (FDR) levels at the peptide, protein, and peptide-spectral match (PSM) levels, as well as False Loss Rate (FLR) for PSM’s and A score options for post-translational modifications (PTM’s). See this link_ for more details - - .. _link: http://peptide-shaker.googlecode.com/svn-history/r1267/wiki/tutorial/6_ptm_analysis.docx" /> - <when value="false" /> - <when value="true"> - <param name="protein_fdr" label="FDR at the protein level" help="In percent (default 1% FDR: '1')" value="1" type="float" /> - <param name="peptide_fdr" label="FDR at the peptide level" help="In percent (default 1% FDR: '1')" value="1" type="float" /> - <param name="psm_fdr" label="FDR at the PSM level" help="In percent (default 1% FDR: '1')" value="1" type="float" /> - <param name="psm_flr" label="FLR at the PSM level" help="In percent (default 1% FLR: '1'). Percent for peptides with different potential modification sites and one variable modification." value="1" type="float" /> - <conditional name="a_score"> - <param name="use" label="Calculate A Score" type="boolean" truevalue="1" falsevalue="0" checked="true" /> - <when value="0" /> - <when value="1"> - <param name="neutral_losses" label="Include Neutral Losses in A Score" type="boolean" truevalue="1" falsevalue="0" /> - </when> - </conditional> - <!-- SKIPPING -protein_fraction_mw_confidence ${processing_options.protein_fraction_mw_confidence} --> - </when> - </conditional> - <conditional name="filtering_options"> - <param name="specify" label="Specify Advanced PeptideShaker Filtering Options" type="boolean" truevalue="true" falsevalue="false" help="Filter based on peptide lengths, precursor mass error, E value errors from X! Tandem and OMSSA, and include/exclude unknown PTM’s"/> - <when value="false" /> - <when value="true"> - <param name="min_peptide_length" label="Minimum Peptide Length" value="6" type="integer" /> - <param name="max_peptide_length" label="Maximum Peptide Length" value="30" type="integer" /> - <param name="max_precursor_error" label="Maximum Precursor Error" value="10" type="float" help="Next option specifies units (Da or ppm)." /> - <param name="max_precursor_error_type" label="Maximum Precursor Error Type" type="select"> - <option value="0">ppm</option> - <option value="1">Daltons</option> - </param> - <param name="max_xtandem_e" label="Maximum X! Tandem E Value" value="100" type="float" help="" /> - <param name="max_omssa_e" label="Maximum OMSSA E Value" value="100" type="float" help="" /> - <param name="exclude_unknown_ptms" label="Exclude Unknown PTMs" type="boolean" truevalue="1" falsevalue="0" checked="true" /> - </when> - </conditional> - </inputs> - <outputs> - <data format="cps" name="output" label="PeptideShaker CPS results for ${on_string}" from_work_dir="output.cps" /> - <data format="tabular" name="output_peptides" label="PeptideShaker Peptide Report for ${on_string}" from_work_dir="peptides.txt" /> - <data format="tabular" name="output_proteins" label="PeptideShaker Protein Report for ${on_string}" from_work_dir="proteins.txt" /> - <data format="tabular" name="output_psms" label="PeptideShaker PSM Report for ${on_string}" from_work_dir="psms.txt" /> - </outputs> - <requirements> - <requirement type="package" version="0.20.1">peptide_shaker</requirement> - <requirement type="package" version="1.14.4">searchgui</requirement> - </requirements> - <help> -**What it does** - -Runs multiple search engines (X! Tandem and OMSSA) on any number of MGF peak lists using the SearchGUI application and combines the results. - ------- - -**Citation** - -For the underlying tool, please cite `TODO` - -If you use this tool in Galaxy, please cite Chilton J, et al. https://bitbucket.org/galaxyp/galaxyp-toolshed-peptideshaker - </help> -</tool>
--- a/peptideshaker.py Mon Sep 16 17:32:18 2013 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,8 +0,0 @@ -from galaxy.datatypes.binary import Binary - - -class Cps(Binary): - """Class describing a PeptideShaker CPS files""" - file_ext = "cps" - -Binary.register_unsniffable_binary_ext('cps')
--- a/repository_dependencies.xml Mon Sep 16 17:32:18 2013 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,6 +0,0 @@ -<?xml version="1.0"?> -<repositories description="Required proteomics dependencies."> - <repository toolshed="http://toolshed.g2.bx.psu.edu" name="proteomics_datatypes" owner="iracooke" changeset_revision="f74290b136fc" /> - <repository toolshed="http://toolshed.g2.bx.psu.edu" name="package_searchgui_1_14_4" owner="galaxyp" changeset_revision="67de51d52907" /> - <repository toolshed="http://toolshed.g2.bx.psu.edu" name="package_peptideshaker_0_20_1" owner="galaxyp" changeset_revision="cfd55b6c4fa2" /> -</repositories>
--- a/reverse.py Mon Sep 16 17:32:18 2013 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,50 +0,0 @@ -from os.path import dirname, join, abspath -import sys -from optparse import OptionParser -from ConfigParser import SafeConfigParser -import subprocess - -DEBUG = False - - -def main(): - (options, args) = _parse_args() - format_args = (options.input, options.output) - _run_shell("cat '%s' > '%s'" % format_args) - _run_dbtoolkit("com.compomics.dbtoolkit.toolkit.ReverseFASTADB", "'%s' | head --lines -4 >> '%s'" % \ - format_args) - - -def _run_shell(command): - if DEBUG: - print "Running shell command %s" % command - _exec(command) - - -def _run_dbtoolkit(java_class, args): - command_prefix = "java -cp %s" % _dbtoolkit_jar_path() - _exec("%s %s %s" % (command_prefix, java_class, args)) - - -def _dbtoolkit_jar_path(): - py_path = __file__ - jar_path = join(dirname(py_path), "dbtoolkit-4.2", "dbtoolkit-4.2.jar") - return jar_path - -def _exec(command): - proc = subprocess.Popen(args=command, shell=True) - return_code = proc.wait() - if return_code != 0: - print "Error executing command [%s], return code is %d" % (command, return_code) - sys.exit(return_code) - - -def _parse_args(): - parser = OptionParser() - parser.add_option("-i", "--input") - parser.add_option("-o", "--output") - return parser.parse_args() - - -if __name__ == "__main__": - main()
--- a/reverse.xml Mon Sep 16 17:32:18 2013 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,32 +0,0 @@ -<tool id="compomics_reverse" name="Create Target-Decoy Database" version="0.1.0"> - <description>Creates a target-decoy database for use with Peptide Shaker</description> - - <requirements> - </requirements> - - <command interpreter="python">reverse.py --input='$input' --output='$output'</command> - - <inputs> - <param format="fasta" name="input" type="data" label="FASTA Input" /> - </inputs> - - <outputs> - <data format="fasta" name="output" /> - </outputs> - - <help> -**What it does** - -Given an input database, this tool will produce a target-decoy -database in the format required by PeptideShaker using dbtoolkit. - ------- - -**Citation** - -For the underlying tool, please cite `Martens et al. DBToolkit: processing protein databases for peptide-centric proteomics. Bioinformatics (2005) vol. 21 (17) pp. 3584-5`. - -If you use this tool in Galaxy, please cite Chilton J, et al. https://bitbucket.org/galaxyp/galaxyp-toolshed-peptideshaker . - - </help> -</tool>
--- a/searchGUI_mods.xml Mon Sep 16 17:32:18 2013 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,3021 +0,0 @@ -<?xml version="1.0"?> -<MSModSpecSet - xmlns="http://www.ncbi.nlm.nih.gov" - xmlns:xs="http://www.w3.org/2001/XMLSchema-instance" - xs:schemaLocation="http://www.ncbi.nlm.nih.gov OMSSA.xsd" - > - <MSModSpec> - <MSModSpec_mod> - <MSMod value="methylk">0</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>methylation of K</MSModSpec_name> - <MSModSpec_monomass>14.015650</MSModSpec_monomass> - <MSModSpec_averagemass>14.0266</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>K</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>34</MSModSpec_unimod> - <MSModSpec_psi-ms>Methyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="oxym">1</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>oxidation of M</MSModSpec_name> - <MSModSpec_monomass>15.994915</MSModSpec_monomass> - <MSModSpec_averagemass>15.9994</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>M</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>35</MSModSpec_unimod> - <MSModSpec_psi-ms>Oxidation</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="carboxymethylc">2</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>carboxymethyl C</MSModSpec_name> - <MSModSpec_monomass>58.005479</MSModSpec_monomass> - <MSModSpec_averagemass>58.0361</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>C</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>6</MSModSpec_unimod> - <MSModSpec_psi-ms>Carboxymethyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="carbamidomethylc">3</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>carbamidomethyl C</MSModSpec_name> - <MSModSpec_monomass>57.021464</MSModSpec_monomass> - <MSModSpec_averagemass>57.0513</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>C</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>4</MSModSpec_unimod> - <MSModSpec_psi-ms>Carbamidomethyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="deamidationkq">4</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>deamidation of N and Q</MSModSpec_name> - <MSModSpec_monomass>0.984016</MSModSpec_monomass> - <MSModSpec_averagemass>0.9848</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>N</MSModSpec_residues_E> - <MSModSpec_residues_E>Q</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>7</MSModSpec_unimod> - <MSModSpec_psi-ms>Deamidated</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="propionamidec">5</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>propionamide C</MSModSpec_name> - <MSModSpec_monomass>71.037114</MSModSpec_monomass> - <MSModSpec_averagemass>71.0779</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>C</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>24</MSModSpec_unimod> - <MSModSpec_psi-ms>Propionamide</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="phosphorylations">6</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>phosphorylation of S</MSModSpec_name> - <MSModSpec_monomass>79.966331</MSModSpec_monomass> - <MSModSpec_averagemass>79.9799</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>S</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>21</MSModSpec_unimod> - <MSModSpec_psi-ms>Phospho</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="phosphorylationt">7</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>phosphorylation of T</MSModSpec_name> - <MSModSpec_monomass>79.966331</MSModSpec_monomass> - <MSModSpec_averagemass>79.9799</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>T</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>21</MSModSpec_unimod> - <MSModSpec_psi-ms>Phospho</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="phosphorylationy">8</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>phosphorylation of Y</MSModSpec_name> - <MSModSpec_monomass>79.966331</MSModSpec_monomass> - <MSModSpec_averagemass>79.9799</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>Y</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>21</MSModSpec_unimod> - <MSModSpec_psi-ms>Phospho</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="ntermmcleave">9</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modnaa">2</MSModType> - </MSModSpec_type> - <MSModSpec_name>M cleavage from protein n-term</MSModSpec_name> - <MSModSpec_monomass>-131.040485</MSModSpec_monomass> - <MSModSpec_averagemass>-131.1961</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>M</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>765</MSModSpec_unimod> - <MSModSpec_psi-ms>Met-loss</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="ntermacetyl">10</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modn">1</MSModType> - </MSModSpec_type> - <MSModSpec_name>acetylation of protein n-term</MSModSpec_name> - <MSModSpec_monomass>42.010565</MSModSpec_monomass> - <MSModSpec_averagemass>42.0367</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_unimod>1</MSModSpec_unimod> - <MSModSpec_psi-ms>Acetyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="ntermmethyl">11</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modn">1</MSModType> - </MSModSpec_type> - <MSModSpec_name>methylation of protein n-term</MSModSpec_name> - <MSModSpec_monomass>14.015650</MSModSpec_monomass> - <MSModSpec_averagemass>14.0266</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_unimod>34</MSModSpec_unimod> - <MSModSpec_psi-ms>Methyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="ntermtrimethyl">12</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modn">1</MSModType> - </MSModSpec_type> - <MSModSpec_name>tri-methylation of protein n-term</MSModSpec_name> - <MSModSpec_monomass>42.046950</MSModSpec_monomass> - <MSModSpec_averagemass>42.0797</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_unimod>37</MSModSpec_unimod> - <MSModSpec_psi-ms>Trimethyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="methythiold">13</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>beta methythiolation of D</MSModSpec_name> - <MSModSpec_monomass>45.987721</MSModSpec_monomass> - <MSModSpec_averagemass>46.0916</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>D</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>39</MSModSpec_unimod> - <MSModSpec_psi-ms>Methylthio</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="methylq">14</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>methylation of Q</MSModSpec_name> - <MSModSpec_monomass>14.015650</MSModSpec_monomass> - <MSModSpec_averagemass>14.0266</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>Q</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>34</MSModSpec_unimod> - <MSModSpec_psi-ms>Methyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="trimethylk">15</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>tri-methylation of K</MSModSpec_name> - <MSModSpec_monomass>42.046950</MSModSpec_monomass> - <MSModSpec_averagemass>42.0797</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>K</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>37</MSModSpec_unimod> - <MSModSpec_psi-ms>Trimethyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="methyld">16</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>methylation of D</MSModSpec_name> - <MSModSpec_monomass>14.015650</MSModSpec_monomass> - <MSModSpec_averagemass>14.0266</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>D</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>34</MSModSpec_unimod> - <MSModSpec_psi-ms>Methyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="methyle">17</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>methylation of E</MSModSpec_name> - <MSModSpec_monomass>14.015650</MSModSpec_monomass> - <MSModSpec_averagemass>14.0266</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>E</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>34</MSModSpec_unimod> - <MSModSpec_psi-ms>Methyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="ctermpepmethyl">18</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modcp">7</MSModType> - </MSModSpec_type> - <MSModSpec_name>methylation of peptide c-term</MSModSpec_name> - <MSModSpec_monomass>14.015650</MSModSpec_monomass> - <MSModSpec_averagemass>14.0266</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_unimod>34</MSModSpec_unimod> - <MSModSpec_psi-ms>Methyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="trideuteromethyld">19</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>tri-deuteromethylation of D</MSModSpec_name> - <MSModSpec_monomass>17.034480</MSModSpec_monomass> - <MSModSpec_averagemass>17.0451</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>D</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>298</MSModSpec_unimod> - <MSModSpec_psi-ms>Methyl:2H(3)</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="trideuteromethyle">20</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>tri-deuteromethylation of E</MSModSpec_name> - <MSModSpec_monomass>17.034480</MSModSpec_monomass> - <MSModSpec_averagemass>17.0451</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>E</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>298</MSModSpec_unimod> - <MSModSpec_psi-ms>Methyl:2H(3)</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="ctermpeptrideuteromethyl">21</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modcp">7</MSModType> - </MSModSpec_type> - <MSModSpec_name>tri-deuteromethylation of peptide c-term</MSModSpec_name> - <MSModSpec_monomass>17.034480</MSModSpec_monomass> - <MSModSpec_averagemass>17.0451</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_unimod>298</MSModSpec_unimod> - <MSModSpec_psi-ms>Methyl:2H(3)</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="nformylmet">22</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modn">1</MSModType> - </MSModSpec_type> - <MSModSpec_name>n-formyl met addition</MSModSpec_name> - <MSModSpec_monomass>159.035399</MSModSpec_monomass> - <MSModSpec_averagemass>159.2062</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_unimod>107</MSModSpec_unimod> - <MSModSpec_psi-ms>FormylMet</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="twoamino3oxobutanoicacid">23</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>2-amino-3-oxo-butanoic acid T</MSModSpec_name> - <MSModSpec_monomass>-2.015650</MSModSpec_monomass> - <MSModSpec_averagemass>-2.0159</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>T</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>401</MSModSpec_unimod> - <MSModSpec_psi-ms>Didehydro</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="acetylk">24</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>acetylation of K</MSModSpec_name> - <MSModSpec_monomass>42.010565</MSModSpec_monomass> - <MSModSpec_averagemass>42.0367</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>K</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>1</MSModSpec_unimod> - <MSModSpec_psi-ms>Acetyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="ctermamide">25</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modcp">7</MSModType> - </MSModSpec_type> - <MSModSpec_name>amidation of peptide c-term</MSModSpec_name> - <MSModSpec_monomass>-0.984016</MSModSpec_monomass> - <MSModSpec_averagemass>-0.9848</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_unimod>2</MSModSpec_unimod> - <MSModSpec_psi-ms>Amidated</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="bmethylthiold">26</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>beta-methylthiolation of D (duplicate of 13)</MSModSpec_name> - <MSModSpec_monomass>45.987721</MSModSpec_monomass> - <MSModSpec_averagemass>46.0916</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>D</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>39</MSModSpec_unimod> - <MSModSpec_psi-ms>Methylthio</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="carbamidomethylk">27</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>carboxyamidomethylation of K</MSModSpec_name> - <MSModSpec_monomass>57.021464</MSModSpec_monomass> - <MSModSpec_averagemass>57.0513</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>K</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>4</MSModSpec_unimod> - <MSModSpec_psi-ms>Carbamidomethyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="carbamidometylh">28</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>carboxyamidomethylation of H</MSModSpec_name> - <MSModSpec_monomass>57.021464</MSModSpec_monomass> - <MSModSpec_averagemass>57.0513</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>H</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>4</MSModSpec_unimod> - <MSModSpec_psi-ms>Carbamidomethyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="carbamidomethyld">29</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>carboxyamidomethylation of D</MSModSpec_name> - <MSModSpec_monomass>57.021464</MSModSpec_monomass> - <MSModSpec_averagemass>57.0513</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>D</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>4</MSModSpec_unimod> - <MSModSpec_psi-ms>Carbamidomethyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="carbamidomethyle">30</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>carboxyamidomethylation of E</MSModSpec_name> - <MSModSpec_monomass>57.021464</MSModSpec_monomass> - <MSModSpec_averagemass>57.0513</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>E</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>4</MSModSpec_unimod> - <MSModSpec_psi-ms>Carbamidomethyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="carbamylk">31</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>carbamylation of K</MSModSpec_name> - <MSModSpec_monomass>43.005814</MSModSpec_monomass> - <MSModSpec_averagemass>43.0247</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>K</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>5</MSModSpec_unimod> - <MSModSpec_psi-ms>Carbamyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="ntermcarbamyl">32</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modnp">5</MSModType> - </MSModSpec_type> - <MSModSpec_name>carbamylation of n-term peptide</MSModSpec_name> - <MSModSpec_monomass>43.005814</MSModSpec_monomass> - <MSModSpec_averagemass>43.0247</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>X</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>5</MSModSpec_unimod> - <MSModSpec_psi-ms>Carbamyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="citrullinationr">33</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>citrullination of R</MSModSpec_name> - <MSModSpec_monomass>0.984016</MSModSpec_monomass> - <MSModSpec_averagemass>0.9848</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>R</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>7</MSModSpec_unimod> - <MSModSpec_psi-ms>Deamidated</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="cysteicacidc">34</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>oxidation of C to cysteic acid</MSModSpec_name> - <MSModSpec_monomass>47.984744</MSModSpec_monomass> - <MSModSpec_averagemass>47.9982</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>C</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>345</MSModSpec_unimod> - <MSModSpec_psi-ms>Trioxidation</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="diiodinationy">35</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>di-iodination of Y</MSModSpec_name> - <MSModSpec_monomass>251.793296</MSModSpec_monomass> - <MSModSpec_averagemass>251.7931</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>Y</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>130</MSModSpec_unimod> - <MSModSpec_psi-ms>Diiodo</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="dimethylk">36</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>di-methylation of K</MSModSpec_name> - <MSModSpec_monomass>28.031300</MSModSpec_monomass> - <MSModSpec_averagemass>28.0532</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>K</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>36</MSModSpec_unimod> - <MSModSpec_psi-ms>Dimethyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="dimethylr">37</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>di-methylation of R</MSModSpec_name> - <MSModSpec_monomass>28.031300</MSModSpec_monomass> - <MSModSpec_averagemass>28.0532</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>R</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>36</MSModSpec_unimod> - <MSModSpec_psi-ms>Dimethyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="ntermpepdimethyl">38</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modnp">5</MSModType> - </MSModSpec_type> - <MSModSpec_name>di-methylation of peptide n-term</MSModSpec_name> - <MSModSpec_monomass>28.031300</MSModSpec_monomass> - <MSModSpec_averagemass>28.0532</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_unimod>36</MSModSpec_unimod> - <MSModSpec_psi-ms>Dimethyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="dihydroxyf">39</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>oxidation of F to dihydroxyphenylalanine</MSModSpec_name> - <MSModSpec_monomass>31.989829</MSModSpec_monomass> - <MSModSpec_averagemass>31.9988</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>F</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>425</MSModSpec_unimod> - <MSModSpec_psi-ms>Dioxidation</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="thioacetylk">40</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>gammathiopropionylation of K</MSModSpec_name> - <MSModSpec_monomass>87.998285</MSModSpec_monomass> - <MSModSpec_averagemass>88.1283</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>K</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>126</MSModSpec_unimod> - <MSModSpec_psi-ms>Thioacyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="ntermpeptioacetyl">41</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modnp">5</MSModType> - </MSModSpec_type> - <MSModSpec_name>gammathiopropionylation of peptide n-term</MSModSpec_name> - <MSModSpec_monomass>87.998285</MSModSpec_monomass> - <MSModSpec_averagemass>88.1283</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_unimod>126</MSModSpec_unimod> - <MSModSpec_psi-ms>Thioacyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="farnesylationc">42</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>farnesylation of C</MSModSpec_name> - <MSModSpec_monomass>204.187801</MSModSpec_monomass> - <MSModSpec_averagemass>204.3511</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>C</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>44</MSModSpec_unimod> - <MSModSpec_psi-ms>Farnesyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="formylk">43</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>formylation of K</MSModSpec_name> - <MSModSpec_monomass>27.994915</MSModSpec_monomass> - <MSModSpec_averagemass>28.0101</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>K</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>122</MSModSpec_unimod> - <MSModSpec_psi-ms>Formyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="ntermpepformyl">44</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modnp">5</MSModType> - </MSModSpec_type> - <MSModSpec_name>formylation of peptide n-term</MSModSpec_name> - <MSModSpec_monomass>27.994915</MSModSpec_monomass> - <MSModSpec_averagemass>28.0101</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_unimod>122</MSModSpec_unimod> - <MSModSpec_psi-ms>Formyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="formylkynureninw">45</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>oxidation of W to formylkynurenin</MSModSpec_name> - <MSModSpec_monomass>31.989829</MSModSpec_monomass> - <MSModSpec_averagemass>31.9988</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>W</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>425</MSModSpec_unimod> - <MSModSpec_psi-ms>Dioxidation</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="phef">46</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>fluorophenylalanine</MSModSpec_name> - <MSModSpec_monomass>17.990578</MSModSpec_monomass> - <MSModSpec_averagemass>17.9905</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>F</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>127</MSModSpec_unimod> - <MSModSpec_psi-ms>Fluoro</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="gammacarboxyld">47</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>beta-carboxylation of D</MSModSpec_name> - <MSModSpec_monomass>43.989829</MSModSpec_monomass> - <MSModSpec_averagemass>44.0095</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>D</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>299</MSModSpec_unimod> - <MSModSpec_psi-ms>Carboxy</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="gammacarboxyle">48</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>gamma-carboxylation of E</MSModSpec_name> - <MSModSpec_monomass>43.989829</MSModSpec_monomass> - <MSModSpec_averagemass>44.0095</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>E</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>299</MSModSpec_unimod> - <MSModSpec_psi-ms>Carboxy</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="geranylgeranylc">49</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>geranyl-geranyl</MSModSpec_name> - <MSModSpec_monomass>272.250401</MSModSpec_monomass> - <MSModSpec_averagemass>272.4681</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>C</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>48</MSModSpec_unimod> - <MSModSpec_psi-ms>GeranylGeranyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="ntermpepglucuronylg">50</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modnaa">2</MSModType> - </MSModSpec_type> - <MSModSpec_name>glucuronylation of protein n-term</MSModSpec_name> - <MSModSpec_monomass>176.032088</MSModSpec_monomass> - <MSModSpec_averagemass>176.1241</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>G</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>54</MSModSpec_unimod> - <MSModSpec_psi-ms>Glucuronyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="glutathionec">51</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>glutathione disulfide</MSModSpec_name> - <MSModSpec_monomass>305.068156</MSModSpec_monomass> - <MSModSpec_averagemass>305.3076</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>C</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>55</MSModSpec_unimod> - <MSModSpec_psi-ms>Glutathione</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="glyglyk">52</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>ubiquitinylation residue</MSModSpec_name> - <MSModSpec_monomass>114.042927</MSModSpec_monomass> - <MSModSpec_averagemass>114.1026</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>K</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>121</MSModSpec_unimod> - <MSModSpec_psi-ms>GlyGly</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="guanidinationk">53</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>guanidination of K</MSModSpec_name> - <MSModSpec_monomass>42.021798</MSModSpec_monomass> - <MSModSpec_averagemass>42.0400</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>K</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>52</MSModSpec_unimod> - <MSModSpec_psi-ms>Guanidinyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="his2asnh">54</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>oxidation of H to N</MSModSpec_name> - <MSModSpec_monomass>-23.015984</MSModSpec_monomass> - <MSModSpec_averagemass>-23.0366</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>H</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>348</MSModSpec_unimod> - <MSModSpec_psi-ms>His->Asn</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="his2asph">55</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>oxidation of H to D</MSModSpec_name> - <MSModSpec_monomass>-22.031969</MSModSpec_monomass> - <MSModSpec_averagemass>-22.0519</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>D</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>349</MSModSpec_unimod> - <MSModSpec_psi-ms>His->Asp</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="ctermpephsem">56</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modcpaa">8</MSModType> - </MSModSpec_type> - <MSModSpec_name>homoserine</MSModSpec_name> - <MSModSpec_monomass>-29.992806</MSModSpec_monomass> - <MSModSpec_averagemass>-30.0922</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>M</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>10</MSModSpec_unimod> - <MSModSpec_psi-ms>Met->Hse</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="ctermpephselactm">57</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modcpaa">8</MSModType> - </MSModSpec_type> - <MSModSpec_name>homoserine lactone</MSModSpec_name> - <MSModSpec_monomass>-48.003371</MSModSpec_monomass> - <MSModSpec_averagemass>-48.1075</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>M</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>11</MSModSpec_unimod> - <MSModSpec_psi-ms>Met->Hsl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="hydroxykynureninw">58</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>oxidation of W to hydroxykynurenin</MSModSpec_name> - <MSModSpec_monomass>19.989829</MSModSpec_monomass> - <MSModSpec_averagemass>19.9881</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>W</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>350</MSModSpec_unimod> - <MSModSpec_psi-ms>Trp->Hydroxykynurenin</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="hydroxylationd">59</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>hydroxylation of D</MSModSpec_name> - <MSModSpec_monomass>15.994915</MSModSpec_monomass> - <MSModSpec_averagemass>15.9994</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>D</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>35</MSModSpec_unimod> - <MSModSpec_psi-ms>Oxidation</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="hydroxylationk">60</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>hydroxylation of K</MSModSpec_name> - <MSModSpec_monomass>15.994915</MSModSpec_monomass> - <MSModSpec_averagemass>15.9994</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>K</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>35</MSModSpec_unimod> - <MSModSpec_psi-ms>Oxidation</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="hydroxylationn">61</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>hydroxylation of N</MSModSpec_name> - <MSModSpec_monomass>15.994915</MSModSpec_monomass> - <MSModSpec_averagemass>15.9994</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>N</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>35</MSModSpec_unimod> - <MSModSpec_psi-ms>Oxidation</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="hydroxylationp">62</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>hydroxylation of P</MSModSpec_name> - <MSModSpec_monomass>15.994915</MSModSpec_monomass> - <MSModSpec_averagemass>15.9994</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>P</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>35</MSModSpec_unimod> - <MSModSpec_psi-ms>Oxidation</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="hydroxylationf">63</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>hydroxylation of F</MSModSpec_name> - <MSModSpec_monomass>15.994915</MSModSpec_monomass> - <MSModSpec_averagemass>15.9994</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>F</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>35</MSModSpec_unimod> - <MSModSpec_psi-ms>Oxidation</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="hydroxylationy">64</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>hydroxylation of Y</MSModSpec_name> - <MSModSpec_monomass>15.994915</MSModSpec_monomass> - <MSModSpec_averagemass>15.9994</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>Y</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>35</MSModSpec_unimod> - <MSModSpec_psi-ms>Oxidation</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="iodinationy">65</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>iodination of Y</MSModSpec_name> - <MSModSpec_monomass>125.896648</MSModSpec_monomass> - <MSModSpec_averagemass>125.8965</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>Y</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>129</MSModSpec_unimod> - <MSModSpec_psi-ms>Iodo</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="kynureninw">66</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>oxidation of W to kynurenin</MSModSpec_name> - <MSModSpec_monomass>3.994915</MSModSpec_monomass> - <MSModSpec_averagemass>3.9887</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>W</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>351</MSModSpec_unimod> - <MSModSpec_psi-ms>Trp->Kynurenin</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="lipoylk">67</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>lipoyl K</MSModSpec_name> - <MSModSpec_monomass>188.032956</MSModSpec_monomass> - <MSModSpec_averagemass>188.3103</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>K</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>42</MSModSpec_unimod> - <MSModSpec_psi-ms>Lipoyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="ctermpepmeester">68</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modcp">7</MSModType> - </MSModSpec_type> - <MSModSpec_name>methyl ester of peptide c-term (duplicate of 18)</MSModSpec_name> - <MSModSpec_monomass>14.015650</MSModSpec_monomass> - <MSModSpec_averagemass>14.0266</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_unimod>34</MSModSpec_unimod> - <MSModSpec_psi-ms>Methyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="meesterd">69</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>methyl ester of D</MSModSpec_name> - <MSModSpec_monomass>14.015650</MSModSpec_monomass> - <MSModSpec_averagemass>14.0266</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>D</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>34</MSModSpec_unimod> - <MSModSpec_psi-ms>Methyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="meestere">70</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>methyl ester of E (duplicate of 17)</MSModSpec_name> - <MSModSpec_monomass>14.015650</MSModSpec_monomass> - <MSModSpec_averagemass>14.0266</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>E</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>34</MSModSpec_unimod> - <MSModSpec_psi-ms>Methyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="meesters">71</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>methyl ester of S</MSModSpec_name> - <MSModSpec_monomass>14.015650</MSModSpec_monomass> - <MSModSpec_averagemass>14.0266</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>S</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>34</MSModSpec_unimod> - <MSModSpec_psi-ms>Methyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="meestery">72</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>methyl ester of Y</MSModSpec_name> - <MSModSpec_monomass>14.015650</MSModSpec_monomass> - <MSModSpec_averagemass>14.0266</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>Y</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>34</MSModSpec_unimod> - <MSModSpec_psi-ms>Methyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="methylc">73</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>methyl C</MSModSpec_name> - <MSModSpec_monomass>14.015650</MSModSpec_monomass> - <MSModSpec_averagemass>14.0266</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>C</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>34</MSModSpec_unimod> - <MSModSpec_psi-ms>Methyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="methylh">74</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>methyl H</MSModSpec_name> - <MSModSpec_monomass>14.015650</MSModSpec_monomass> - <MSModSpec_averagemass>14.0266</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>H</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>34</MSModSpec_unimod> - <MSModSpec_psi-ms>Methyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="methyln">75</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>methyl N</MSModSpec_name> - <MSModSpec_monomass>14.015650</MSModSpec_monomass> - <MSModSpec_averagemass>14.0266</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>N</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>34</MSModSpec_unimod> - <MSModSpec_psi-ms>Methyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="ntermpepmethyl">76</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modnp">5</MSModType> - </MSModSpec_type> - <MSModSpec_name>methylation of peptide n-term</MSModSpec_name> - <MSModSpec_monomass>14.015650</MSModSpec_monomass> - <MSModSpec_averagemass>14.0266</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_unimod>34</MSModSpec_unimod> - <MSModSpec_psi-ms>Methyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="methylr">77</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>methyl R</MSModSpec_name> - <MSModSpec_monomass>14.015650</MSModSpec_monomass> - <MSModSpec_averagemass>14.0266</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>R</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>34</MSModSpec_unimod> - <MSModSpec_psi-ms>Methyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="ntermpepmyristoyeylationg">78</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modnaa">2</MSModType> - </MSModSpec_type> - <MSModSpec_name>myristoleylation of G</MSModSpec_name> - <MSModSpec_monomass>208.182715</MSModSpec_monomass> - <MSModSpec_averagemass>208.3398</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>G</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>134</MSModSpec_unimod> - <MSModSpec_psi-ms>Myristoleyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="ntermpepmyristoyl4hg">79</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modnaa">2</MSModType> - </MSModSpec_type> - <MSModSpec_name>myristoyl-4H of G</MSModSpec_name> - <MSModSpec_monomass>206.167065</MSModSpec_monomass> - <MSModSpec_averagemass>206.3239</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>G</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>135</MSModSpec_unimod> - <MSModSpec_psi-ms>Myristoyl+Delta:H(-4)</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="ntermpepmyristoylationg">80</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modnpaa">6</MSModType> - </MSModSpec_type> - <MSModSpec_name>myristoylation of peptide n-term G</MSModSpec_name> - <MSModSpec_monomass>210.198366</MSModSpec_monomass> - <MSModSpec_averagemass>210.3556</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>G</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>45</MSModSpec_unimod> - <MSModSpec_psi-ms>Myristoyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="myristoylationk">81</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>myristoylation of K</MSModSpec_name> - <MSModSpec_monomass>210.198366</MSModSpec_monomass> - <MSModSpec_averagemass>210.3556</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>K</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>45</MSModSpec_unimod> - <MSModSpec_psi-ms>Myristoyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="ntermformyl">82</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modn">1</MSModType> - </MSModSpec_type> - <MSModSpec_name>formylation of protein n-term</MSModSpec_name> - <MSModSpec_monomass>27.994915</MSModSpec_monomass> - <MSModSpec_averagemass>28.0101</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_unimod>122</MSModSpec_unimod> - <MSModSpec_psi-ms>Formyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="nemc">83</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>NEM C</MSModSpec_name> - <MSModSpec_monomass>125.047679</MSModSpec_monomass> - <MSModSpec_averagemass>125.1253</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>C</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>108</MSModSpec_unimod> - <MSModSpec_psi-ms>Nethylmaleimide</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="nipcam">84</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>NIPCAM</MSModSpec_name> - <MSModSpec_monomass>99.068414</MSModSpec_monomass> - <MSModSpec_averagemass>99.1311</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>C</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>17</MSModSpec_unimod> - <MSModSpec_psi-ms>NIPCAM</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="nitrow">85</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>oxidation of W to nitro</MSModSpec_name> - <MSModSpec_monomass>44.985078</MSModSpec_monomass> - <MSModSpec_averagemass>44.9976</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>W</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>354</MSModSpec_unimod> - <MSModSpec_psi-ms>Nitro</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="nitroy">86</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>oxidation of Y to nitro</MSModSpec_name> - <MSModSpec_monomass>44.985078</MSModSpec_monomass> - <MSModSpec_averagemass>44.9976</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>Y</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>354</MSModSpec_unimod> - <MSModSpec_psi-ms>Nitro</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="ctermpepo18">87</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modnp">5</MSModType> - </MSModSpec_type> - <MSModSpec_name>O18 on peptide n-term</MSModSpec_name> - <MSModSpec_monomass>2.004246</MSModSpec_monomass> - <MSModSpec_averagemass>1.9998</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_unimod>258</MSModSpec_unimod> - <MSModSpec_psi-ms>Label:18O(1)</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="ctermpepdio18">88</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modnp">5</MSModType> - </MSModSpec_type> - <MSModSpec_name>di-O18 on peptide n-term</MSModSpec_name> - <MSModSpec_monomass>4.00849</MSModSpec_monomass> - <MSModSpec_averagemass>3.9995</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_unimod>193</MSModSpec_unimod> - <MSModSpec_psi-ms>Label:18O(2)</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="oxyh">89</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>oxidation of H</MSModSpec_name> - <MSModSpec_monomass>15.994915</MSModSpec_monomass> - <MSModSpec_averagemass>15.9994</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>H</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>35</MSModSpec_unimod> - <MSModSpec_psi-ms>Oxidation</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="oxyw">90</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>oxidation of W</MSModSpec_name> - <MSModSpec_monomass>15.994915</MSModSpec_monomass> - <MSModSpec_averagemass>15.9994</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>W</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>35</MSModSpec_unimod> - <MSModSpec_psi-ms>Oxidation</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="ppantetheines">91</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>phosphopantetheine S</MSModSpec_name> - <MSModSpec_monomass>340.085794</MSModSpec_monomass> - <MSModSpec_averagemass>340.3330</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>S</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>49</MSModSpec_unimod> - <MSModSpec_psi-ms>Phosphopantetheine</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="palmitoylationc">92</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>palmitoylation of C</MSModSpec_name> - <MSModSpec_monomass>238.229666</MSModSpec_monomass> - <MSModSpec_averagemass>238.4088</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>C</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>47</MSModSpec_unimod> - <MSModSpec_psi-ms>Palmitoyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="palmitoylationk">93</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>palmitoylation of K</MSModSpec_name> - <MSModSpec_monomass>238.229666</MSModSpec_monomass> - <MSModSpec_averagemass>238.4088</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>K</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>47</MSModSpec_unimod> - <MSModSpec_psi-ms>Palmitoyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="palmitoylations">94</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>palmitoylation of S</MSModSpec_name> - <MSModSpec_monomass>238.229666</MSModSpec_monomass> - <MSModSpec_averagemass>238.4088</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>S</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>47</MSModSpec_unimod> - <MSModSpec_psi-ms>Palmitoyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="palmitoylationt">95</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>palmitoylation of T</MSModSpec_name> - <MSModSpec_monomass>238.229666</MSModSpec_monomass> - <MSModSpec_averagemass>238.4088</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>T</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>47</MSModSpec_unimod> - <MSModSpec_psi-ms>Palmitoyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="phospholosss">96</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>phosphorylation of S with prompt loss</MSModSpec_name> - <MSModSpec_monomass>-18.010565</MSModSpec_monomass> - <MSModSpec_averagemass>-18.0153</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>S</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>23</MSModSpec_unimod> - <MSModSpec_psi-ms>Dehydrated</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="phospholosst">97</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>phosphorylation of T with prompt loss</MSModSpec_name> - <MSModSpec_monomass>-18.010565</MSModSpec_monomass> - <MSModSpec_averagemass>-18.0153</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>T</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>23</MSModSpec_unimod> - <MSModSpec_psi-ms>Dehydrated</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="phospholossy">98</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>phosphorylation with prompt loss on Y</MSModSpec_name> - <MSModSpec_monomass>-18.010565</MSModSpec_monomass> - <MSModSpec_averagemass>-18.0153</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>Y</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>23</MSModSpec_unimod> - <MSModSpec_psi-ms>Dehydrated</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="phosphoneutrallossc">99</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>phosphorylation with neutral loss on C</MSModSpec_name> - <MSModSpec_monomass>79.966331</MSModSpec_monomass> - <MSModSpec_averagemass>79.9799</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>C</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_neutralloss> - <MSMassSet> - <MSMassSet_monomass>97.976896</MSMassSet_monomass> - <MSMassSet_averagemass>97.9952</MSMassSet_averagemass> - <MSMassSet_n15mass>0</MSMassSet_n15mass> - </MSMassSet> - </MSModSpec_neutralloss> - <MSModSpec_unimod>21</MSModSpec_unimod> - <MSModSpec_psi-ms>Phospho</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="phosphoneutrallossd">100</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>phosphorylation with neutral loss on D</MSModSpec_name> - <MSModSpec_monomass>79.966331</MSModSpec_monomass> - <MSModSpec_averagemass>79.9799</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>D</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_neutralloss> - <MSMassSet> - <MSMassSet_monomass>97.976896</MSMassSet_monomass> - <MSMassSet_averagemass>97.9952</MSMassSet_averagemass> - <MSMassSet_n15mass>0</MSMassSet_n15mass> - </MSMassSet> - </MSModSpec_neutralloss> - <MSModSpec_unimod>21</MSModSpec_unimod> - <MSModSpec_psi-ms>Phospho</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="phosphoneutrallossh">101</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>phosphorylation with neutral loss on H</MSModSpec_name> - <MSModSpec_monomass>79.966331</MSModSpec_monomass> - <MSModSpec_averagemass>79.9799</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>H</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_neutralloss> - <MSMassSet> - <MSMassSet_monomass>97.976896</MSMassSet_monomass> - <MSMassSet_averagemass>97.9952</MSMassSet_averagemass> - <MSMassSet_n15mass>0</MSMassSet_n15mass> - </MSMassSet> - </MSModSpec_neutralloss> - <MSModSpec_unimod>21</MSModSpec_unimod> - <MSModSpec_psi-ms>Phospho</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="propionylk">102</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>propionyl light K</MSModSpec_name> - <MSModSpec_monomass>56.026215</MSModSpec_monomass> - <MSModSpec_averagemass>56.0633</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>K</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>58</MSModSpec_unimod> - <MSModSpec_psi-ms>Propionyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="ntermpeppropionyl">103</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modnp">5</MSModType> - </MSModSpec_type> - <MSModSpec_name>propionyl light on peptide n-term</MSModSpec_name> - <MSModSpec_monomass>56.026215</MSModSpec_monomass> - <MSModSpec_averagemass>56.0633</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_unimod>58</MSModSpec_unimod> - <MSModSpec_psi-ms>Propionyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="propionylheavyk">104</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>propionyl heavy K</MSModSpec_name> - <MSModSpec_monomass>59.036279</MSModSpec_monomass> - <MSModSpec_averagemass>59.0412</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>K</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>59</MSModSpec_unimod> - <MSModSpec_psi-ms>Propionyl:13C(3)</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="ntermpeppropionylheavy">105</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modnp">5</MSModType> - </MSModSpec_type> - <MSModSpec_name>propionyl heavy peptide n-term</MSModSpec_name> - <MSModSpec_monomass>59.036279</MSModSpec_monomass> - <MSModSpec_averagemass>59.0412</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_unimod>59</MSModSpec_unimod> - <MSModSpec_psi-ms>Propionyl:13C(3)</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="pyridylk">106</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>pyridyl K</MSModSpec_name> - <MSModSpec_monomass>119.037114</MSModSpec_monomass> - <MSModSpec_averagemass>119.1207</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>K</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>25</MSModSpec_unimod> - <MSModSpec_psi-ms>Pyridylacetyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="ntermpeppyridyl">107</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modnp">5</MSModType> - </MSModSpec_type> - <MSModSpec_name>pyridyl peptide n-term</MSModSpec_name> - <MSModSpec_monomass>119.037114</MSModSpec_monomass> - <MSModSpec_averagemass>119.1207</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_unimod>25</MSModSpec_unimod> - <MSModSpec_psi-ms>Pyridylacetyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="ntermpeppyrocmc">108</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modnpaa">6</MSModType> - </MSModSpec_type> - <MSModSpec_name>pyro-cmC</MSModSpec_name> - <MSModSpec_monomass>-17.026549</MSModSpec_monomass> - <MSModSpec_averagemass>-17.0305</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>C</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>385</MSModSpec_unimod> - <MSModSpec_psi-ms>Ammonia-loss</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="ntermpeppyroe">109</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modnpaa">6</MSModType> - </MSModSpec_type> - <MSModSpec_name>pyro-glu from n-term E</MSModSpec_name> - <MSModSpec_monomass>-18.010565</MSModSpec_monomass> - <MSModSpec_averagemass>-18.0153</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>E</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>27</MSModSpec_unimod> - <MSModSpec_psi-ms>Glu->pyro-Glu</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="ntermpeppyroq">110</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modnpaa">6</MSModType> - </MSModSpec_type> - <MSModSpec_name>pyro-glu from n-term Q</MSModSpec_name> - <MSModSpec_monomass>-17.026549</MSModSpec_monomass> - <MSModSpec_averagemass>-17.0305</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>Q</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>385</MSModSpec_unimod> - <MSModSpec_psi-ms>Ammonia-loss</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="pyroglutamicp">111</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>oxidation of P to pyroglutamic acid</MSModSpec_name> - <MSModSpec_monomass>13.979265</MSModSpec_monomass> - <MSModSpec_averagemass>13.9835</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>P</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>359</MSModSpec_unimod> - <MSModSpec_psi-ms>Pro->pyro-Glu</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="spyridylethylc">112</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>s-pyridylethylation of C</MSModSpec_name> - <MSModSpec_monomass>105.057849</MSModSpec_monomass> - <MSModSpec_averagemass>105.1372</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>C</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>31</MSModSpec_unimod> - <MSModSpec_psi-ms>Pyridylethyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="semetm">113</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>SeMet</MSModSpec_name> - <MSModSpec_monomass>47.944449</MSModSpec_monomass> - <MSModSpec_averagemass>46.8950</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>M</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>162</MSModSpec_unimod> - <MSModSpec_psi-ms>Delta:S(-1)Se(1)</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="sulfationy">114</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>sulfation of Y</MSModSpec_name> - <MSModSpec_monomass>79.956815</MSModSpec_monomass> - <MSModSpec_averagemass>80.0632</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>Y</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>40</MSModSpec_unimod> - <MSModSpec_psi-ms>Sulfo</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="suphonem">115</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>sulphone of M</MSModSpec_name> - <MSModSpec_monomass>31.989829</MSModSpec_monomass> - <MSModSpec_averagemass>31.9988</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>M</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>425</MSModSpec_unimod> - <MSModSpec_psi-ms>Dioxidation</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="triiodinationy">116</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>tri-iodination of Y</MSModSpec_name> - <MSModSpec_monomass>377.689944</MSModSpec_monomass> - <MSModSpec_averagemass>377.6896</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>Y</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>131</MSModSpec_unimod> - <MSModSpec_psi-ms>Triiodo</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="trimethylationr">117</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>tri-methylation of R</MSModSpec_name> - <MSModSpec_monomass>42.046950</MSModSpec_monomass> - <MSModSpec_averagemass>42.0797</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>R</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>37</MSModSpec_unimod> - <MSModSpec_psi-ms>Trimethyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="ntermpeptripalmitatec">118</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modnpaa">6</MSModType> - </MSModSpec_type> - <MSModSpec_name>n-acyl diglyceride cysteine</MSModSpec_name> - <MSModSpec_monomass>788.725777</MSModSpec_monomass> - <MSModSpec_averagemass>789.3049</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>C</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>51</MSModSpec_unimod> - <MSModSpec_psi-ms>Tripalmitate</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="icatlight">129</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>ICAT light</MSModSpec_name> - <MSModSpec_monomass>227.126991</MSModSpec_monomass> - <MSModSpec_averagemass>227.2603</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>C</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>105</MSModSpec_unimod> - <MSModSpec_psi-ms>ICAT-C</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="icatheavy">130</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>ICAT heavy</MSModSpec_name> - <MSModSpec_monomass>236.157185</MSModSpec_monomass> - <MSModSpec_averagemass>236.1942</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>C</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>106</MSModSpec_unimod> - <MSModSpec_psi-ms>ICAT-C:13C(9)</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="camthiopropanoylk">131</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>CAMthiopropanoyl K</MSModSpec_name> - <MSModSpec_monomass>145.019749</MSModSpec_monomass> - <MSModSpec_averagemass>145.1796</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>K</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>293</MSModSpec_unimod> - <MSModSpec_psi-ms>CAMthiopropanoyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="phosphoneutrallosss">132</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>phosphorylation with neutral loss on S</MSModSpec_name> - <MSModSpec_monomass>79.966331</MSModSpec_monomass> - <MSModSpec_averagemass>79.9799</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>S</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_neutralloss> - <MSMassSet> - <MSMassSet_monomass>97.976896</MSMassSet_monomass> - <MSMassSet_averagemass>97.9952</MSMassSet_averagemass> - <MSMassSet_n15mass>0</MSMassSet_n15mass> - </MSMassSet> - </MSModSpec_neutralloss> - <MSModSpec_unimod>21</MSModSpec_unimod> - <MSModSpec_psi-ms>Phospho</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="phosphoneutrallosst">133</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>phosphorylation with neutral loss on T</MSModSpec_name> - <MSModSpec_monomass>79.966331</MSModSpec_monomass> - <MSModSpec_averagemass>79.9799</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>T</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_neutralloss> - <MSMassSet> - <MSMassSet_monomass>97.976896</MSMassSet_monomass> - <MSMassSet_averagemass>97.9952</MSMassSet_averagemass> - <MSMassSet_n15mass>0</MSMassSet_n15mass> - </MSMassSet> - </MSModSpec_neutralloss> - <MSModSpec_unimod>21</MSModSpec_unimod> - <MSModSpec_psi-ms>Phospho</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="phosphoetdlosss">134</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>phosphorylation of S with ETD loss</MSModSpec_name> - <MSModSpec_monomass>79.966331</MSModSpec_monomass> - <MSModSpec_averagemass>79.9799</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>S</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_neutralloss> - <MSMassSet> - <MSMassSet_monomass>2.016</MSMassSet_monomass> - <MSMassSet_averagemass>2.016</MSMassSet_averagemass> - <MSMassSet_n15mass>0</MSMassSet_n15mass> - </MSMassSet> - </MSModSpec_neutralloss> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="phosphoetdlosst">135</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>phosphorylation of T with ETD loss</MSModSpec_name> - <MSModSpec_monomass>79.966331</MSModSpec_monomass> - <MSModSpec_averagemass>79.9799</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>T</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_neutralloss> - <MSMassSet> - <MSMassSet_monomass>2.016</MSMassSet_monomass> - <MSMassSet_averagemass>2.016</MSMassSet_averagemass> - <MSMassSet_n15mass>0</MSMassSet_n15mass> - </MSMassSet> - </MSModSpec_neutralloss> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="arg-13c6">136</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>heavy arginine-13C6</MSModSpec_name> - <MSModSpec_monomass>6.020129</MSModSpec_monomass> - <MSModSpec_averagemass>5.9559</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>R</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>188</MSModSpec_unimod> - <MSModSpec_psi-ms>Label:13C(6)</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="arg-13c6-15n4">137</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>heavy arginine-13C6-15N4</MSModSpec_name> - <MSModSpec_monomass>10.008269</MSModSpec_monomass> - <MSModSpec_averagemass>9.9296</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>R</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>267</MSModSpec_unimod> - <MSModSpec_psi-ms>Label:13C(6)15N(4)</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="lys-13c6">138</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>heavy lysine-13C6</MSModSpec_name> - <MSModSpec_monomass>6.020129</MSModSpec_monomass> - <MSModSpec_averagemass>5.9559</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>K</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>188</MSModSpec_unimod> - <MSModSpec_psi-ms>Label:13C(6)</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="oxy18">139</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modnpaa">6</MSModType> - </MSModSpec_type> - <MSModSpec_name>PNGasF in O18 water</MSModSpec_name> - <MSModSpec_monomass>2.988261</MSModSpec_monomass> - <MSModSpec_averagemass>2.9845</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>N</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>366</MSModSpec_unimod> - <MSModSpec_psi-ms>Deamidated:18O(1)</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="beta-elim-s">140</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>beta elimination of S</MSModSpec_name> - <MSModSpec_monomass>-18.010565</MSModSpec_monomass> - <MSModSpec_averagemass>-18.0153</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>S</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>23</MSModSpec_unimod> - <MSModSpec_psi-ms>Dehydrated</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="beta-elim-t">141</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>beta elimination of T</MSModSpec_name> - <MSModSpec_monomass>-18.010565</MSModSpec_monomass> - <MSModSpec_averagemass>-18.0153</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>T</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>23</MSModSpec_unimod> - <MSModSpec_psi-ms>Dehydrated</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="sulfinicacid">162</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>oxidation of C to sulfinic acid</MSModSpec_name> - <MSModSpec_monomass>31.989829</MSModSpec_monomass> - <MSModSpec_averagemass>31.9988</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>C</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>425</MSModSpec_unimod> - <MSModSpec_psi-ms>Dioxidation</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="arg2orn">163</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>arginine to ornithine</MSModSpec_name> - <MSModSpec_monomass>-42.021798</MSModSpec_monomass> - <MSModSpec_averagemass>-42.0400</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>R</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>372</MSModSpec_unimod> - <MSModSpec_psi-ms>Arg->Orn</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="dehydro">164</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>dehydro of S and T</MSModSpec_name> - <MSModSpec_monomass>-18.010565</MSModSpec_monomass> - <MSModSpec_averagemass>-18.0153</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>S</MSModSpec_residues_E> - <MSModSpec_residues_E>T</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>23</MSModSpec_unimod> - <MSModSpec_psi-ms>Dehydrated</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="carboxykynurenin">165</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>carboxykynurenin of W</MSModSpec_name> - <MSModSpec_monomass>47.98474389</MSModSpec_monomass> - <MSModSpec_averagemass>47.9979141</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>W</MSModSpec_residues_E> - </MSModSpec_residues> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="sumoylation">166</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>sumoylation of K</MSModSpec_name> - <MSModSpec_monomass>484.2282</MSModSpec_monomass> - <MSModSpec_averagemass>0</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>K</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>846</MSModSpec_unimod> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="iTRAQ114nterm">167</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modnp">5</MSModType> - </MSModSpec_type> - <MSModSpec_name>iTRAQ114 on nterm</MSModSpec_name> - <MSModSpec_monomass>144.105918</MSModSpec_monomass> - <MSModSpec_averagemass>144.1680</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_unimod>532</MSModSpec_unimod> - <MSModSpec_psi-ms>iTRAQ4plex114</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="iTRAQ114K">168</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>iTRAQ114 on K</MSModSpec_name> - <MSModSpec_monomass>144.105918</MSModSpec_monomass> - <MSModSpec_averagemass>144.1680</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>K</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>532</MSModSpec_unimod> - <MSModSpec_psi-ms>iTRAQ4plex114</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="iTRAQ114Y">169</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>iTRAQ114 on Y</MSModSpec_name> - <MSModSpec_monomass>144.105918</MSModSpec_monomass> - <MSModSpec_averagemass>144.1680</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>Y</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>532</MSModSpec_unimod> - <MSModSpec_psi-ms>iTRAQ4plex114</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="iTRAQ115nterm">170</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modnp">5</MSModType> - </MSModSpec_type> - <MSModSpec_name>iTRAQ115 on nterm</MSModSpec_name> - <MSModSpec_monomass>144.099599</MSModSpec_monomass> - <MSModSpec_averagemass>144.1688</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_unimod>533</MSModSpec_unimod> - <MSModSpec_psi-ms>iTRAQ4plex115</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="iTRAQ115K">171</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>iTRAQ115 on K</MSModSpec_name> - <MSModSpec_monomass>144.099599</MSModSpec_monomass> - <MSModSpec_averagemass>144.1688</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>K</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>533</MSModSpec_unimod> - <MSModSpec_psi-ms>iTRAQ4plex115</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="iTRAQ115Y">172</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>iTRAQ115 on Y</MSModSpec_name> - <MSModSpec_monomass>144.099599</MSModSpec_monomass> - <MSModSpec_averagemass>144.1688</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>Y</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>533</MSModSpec_unimod> - <MSModSpec_psi-ms>iTRAQ4plex115</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="iTRAQ116nterm">173</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modnp">5</MSModType> - </MSModSpec_type> - <MSModSpec_name>iTRAQ116 on nterm</MSModSpec_name> - <MSModSpec_monomass>144.102063</MSModSpec_monomass> - <MSModSpec_averagemass>144.1544</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_unimod>214</MSModSpec_unimod> - <MSModSpec_psi-ms>iTRAQ4plex</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="iTRAQ116K">174</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>iTRAQ116 on K</MSModSpec_name> - <MSModSpec_monomass>144.102063</MSModSpec_monomass> - <MSModSpec_averagemass>144.1544</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>K</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>214</MSModSpec_unimod> - <MSModSpec_psi-ms>iTRAQ4plex</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="iTRAQ116Y">175</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>iTRAQ116 on Y</MSModSpec_name> - <MSModSpec_monomass>144.102063</MSModSpec_monomass> - <MSModSpec_averagemass>144.1544</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>Y</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>214</MSModSpec_unimod> - <MSModSpec_psi-ms>iTRAQ4plex</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="iTRAQ117nterm">176</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modnp">5</MSModType> - </MSModSpec_type> - <MSModSpec_name>iTRAQ117 on nterm</MSModSpec_name> - <MSModSpec_monomass>144.102063</MSModSpec_monomass> - <MSModSpec_averagemass>144.1544</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_unimod>214</MSModSpec_unimod> - <MSModSpec_psi-ms>iTRAQ4plex</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="iTRAQ117K">177</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>iTRAQ117 on K</MSModSpec_name> - <MSModSpec_monomass>144.102063</MSModSpec_monomass> - <MSModSpec_averagemass>144.1544</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>K</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>214</MSModSpec_unimod> - <MSModSpec_psi-ms>iTRAQ4plex</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="iTRAQ117Y">178</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>iTRAQ117 on Y</MSModSpec_name> - <MSModSpec_monomass>144.102063</MSModSpec_monomass> - <MSModSpec_averagemass>144.1544</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>Y</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>214</MSModSpec_unimod> - <MSModSpec_psi-ms>iTRAQ4plex</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="mmts">179</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>MMTS on C</MSModSpec_name> - <MSModSpec_monomass>45.987721</MSModSpec_monomass> - <MSModSpec_averagemass>46.0916</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>C</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>39</MSModSpec_unimod> - <MSModSpec_psi-ms>Methylthio</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="lys-2H4">180</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>heavy lysine - 2H4</MSModSpec_name> - <MSModSpec_monomass>4.025107</MSModSpec_monomass> - <MSModSpec_averagemass>4.0246</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>K</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>481</MSModSpec_unimod> - <MSModSpec_psi-ms>Label:2H(4)</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="lys-13C615N2">181</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>heavy lysine - 13C6 15N2</MSModSpec_name> - <MSModSpec_monomass>8.014199</MSModSpec_monomass> - <MSModSpec_averagemass>7.9427</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>K</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>259</MSModSpec_unimod> - <MSModSpec_psi-ms>Label:13C(6)15N(2)</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="hexNAcN">182</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>Asparagine HexNAc</MSModSpec_name> - <MSModSpec_monomass>203.079373</MSModSpec_monomass> - <MSModSpec_averagemass>203.1925</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>N</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>43</MSModSpec_unimod> - <MSModSpec_psi-ms>HexNAc</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="dHexHexNAcN">183</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>Asparagine dHexHexNAc</MSModSpec_name> - <MSModSpec_monomass>349.137281</MSModSpec_monomass> - <MSModSpec_averagemass>349.3337</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>N</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>142</MSModSpec_unimod> - <MSModSpec_psi-ms>HexNAc(1)dHex(1)</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="hexNAcS">184</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>Serine HexNAc</MSModSpec_name> - <MSModSpec_monomass>203.079373</MSModSpec_monomass> - <MSModSpec_averagemass>203.1925</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>S</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>43</MSModSpec_unimod> - <MSModSpec_psi-ms>HexNAc</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="hexNAcT">185</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>Threonine HexNAc</MSModSpec_name> - <MSModSpec_monomass>203.079373</MSModSpec_monomass> - <MSModSpec_averagemass>203.1925</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>T</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>43</MSModSpec_unimod> - <MSModSpec_psi-ms>HexNAc</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="mod186">186</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>palmitoleyl of S</MSModSpec_name> - <MSModSpec_monomass>236.214016</MSModSpec_monomass> - <MSModSpec_averagemass>236.3929</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>S</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>431</MSModSpec_unimod> - <MSModSpec_psi-ms>Palmitoleyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="mod187">187</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>palmitoleyl of C</MSModSpec_name> - <MSModSpec_monomass>236.214016</MSModSpec_monomass> - <MSModSpec_averagemass>236.3929</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>C</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>431</MSModSpec_unimod> - <MSModSpec_psi-ms>Palmitoleyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="mod188">188</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>palmitoleyl of T</MSModSpec_name> - <MSModSpec_monomass>236.214016</MSModSpec_monomass> - <MSModSpec_averagemass>236.3929</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>T</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>431</MSModSpec_unimod> - <MSModSpec_psi-ms>Palmitoleyl</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="mod189">189</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>CHD2-di-methylation of K</MSModSpec_name> - <MSModSpec_monomass>32.056407</MSModSpec_monomass> - <MSModSpec_averagemass>32.0778</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>K</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>199</MSModSpec_unimod> - <MSModSpec_psi-ms>Dimethyl:2H(4)</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="mod190">190</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modnp">5</MSModType> - </MSModSpec_type> - <MSModSpec_name>CHD2-di-methylation of peptide n-term</MSModSpec_name> - <MSModSpec_monomass>32.056407</MSModSpec_monomass> - <MSModSpec_averagemass>32.0778</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_unimod>199</MSModSpec_unimod> - <MSModSpec_psi-ms>Dimethyl:2H(4)</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="mod191">191</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>Maleimide-PEO2-Biotin of C</MSModSpec_name> - <MSModSpec_monomass>525.225719</MSModSpec_monomass> - <MSModSpec_averagemass>525.6183</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>C</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>522</MSModSpec_unimod> - <MSModSpec_psi-ms>Maleimide-PEO2-Biotin</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="mod192">192</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>phosphorylation of H</MSModSpec_name> - <MSModSpec_monomass>79.966331</MSModSpec_monomass> - <MSModSpec_averagemass>79.9799</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>H</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>21</MSModSpec_unimod> - <MSModSpec_psi-ms>Phospho</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="mod193">193</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>oxidation of C</MSModSpec_name> - <MSModSpec_monomass>15.994915</MSModSpec_monomass> - <MSModSpec_averagemass>15.9994</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>C</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>35</MSModSpec_unimod> - <MSModSpec_psi-ms>Oxidation</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="mod194">194</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>oxidation of Y (duplicate of 64)</MSModSpec_name> - <MSModSpec_monomass>15.994915</MSModSpec_monomass> - <MSModSpec_averagemass>15.9994</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>Y</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>35</MSModSpec_unimod> - <MSModSpec_psi-ms>Oxidation</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="mod195">195</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>Uniblue A on K</MSModSpec_name> - <MSModSpec_monomass>484.039891</MSModSpec_monomass> - <MSModSpec_averagemass>484.5016</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>K</MSModSpec_residues_E> - </MSModSpec_residues> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="mod196">196</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>deamidation of N</MSModSpec_name> - <MSModSpec_monomass>0.984016</MSModSpec_monomass> - <MSModSpec_averagemass>0.9848</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>N</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>7</MSModSpec_unimod> - <MSModSpec_psi-ms>Deamidated</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="mod197">197</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>trideuteration of L (SILAC)</MSModSpec_name> - <MSModSpec_monomass>3.018830</MSModSpec_monomass> - <MSModSpec_averagemass>3.0185</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>L</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>262</MSModSpec_unimod> - <MSModSpec_psi-ms>Label:2H(3)</MSModSpec_psi-ms> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="mod198">198</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>TMT duplex on K</MSModSpec_name> - <MSModSpec_monomass>225.155833</MSModSpec_monomass> - <MSModSpec_averagemass>225.2921</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>K</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>738</MSModSpec_unimod> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="mod199">199</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modnp">5</MSModType> - </MSModSpec_type> - <MSModSpec_name>TMT duplex on n-term peptide</MSModSpec_name> - <MSModSpec_monomass>225.155833</MSModSpec_monomass> - <MSModSpec_averagemass>225.2921</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>X</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>738</MSModSpec_unimod> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="mod198">198</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>TMT 6-plex on K</MSModSpec_name> - <MSModSpec_monomass>229.162932</MSModSpec_monomass> - <MSModSpec_averagemass>229.2634</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>K</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>738</MSModSpec_unimod> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="mod199">199</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modnp">5</MSModType> - </MSModSpec_type> - <MSModSpec_name>TMT 6-plex on n-term peptide</MSModSpec_name> - <MSModSpec_monomass>229.162932</MSModSpec_monomass> - <MSModSpec_averagemass>229.2634</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>X</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>738</MSModSpec_unimod> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="mod200">200</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modnp">5</MSModType> - </MSModSpec_type> - <MSModSpec_name>iTRAQ8plex:13C(7)15N(1) on nterm</MSModSpec_name> - <MSModSpec_monomass>304.205360</MSModSpec_monomass> - <MSModSpec_averagemass>304.3074</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_unimod>730</MSModSpec_unimod> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="mod201">201</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>iTRAQ8plex:13C(7)15N(1) on K</MSModSpec_name> - <MSModSpec_monomass>304.205360</MSModSpec_monomass> - <MSModSpec_averagemass>304.3074</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>K</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>730</MSModSpec_unimod> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="mod202">202</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>iTRAQ8plex:13C(7)15N(1) on Y</MSModSpec_name> - <MSModSpec_monomass>304.205360</MSModSpec_monomass> - <MSModSpec_averagemass>304.3074</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>Y</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>730</MSModSpec_unimod> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="mod203">203</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modnp">5</MSModType> - </MSModSpec_type> - <MSModSpec_name>iTRAQ8plex:13C(6)15N(2) on nterm</MSModSpec_name> - <MSModSpec_monomass>304.199040</MSModSpec_monomass> - <MSModSpec_averagemass>304.3081</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_unimod>731</MSModSpec_unimod> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="mod204">204</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>iTRAQ8plex:13C(6)15N(2) on K</MSModSpec_name> - <MSModSpec_monomass>304.199040</MSModSpec_monomass> - <MSModSpec_averagemass>304.3081</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>K</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>731</MSModSpec_unimod> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="mod205">205</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>iTRAQ8plex:13C(6)15N(2) on Y</MSModSpec_name> - <MSModSpec_monomass>304.199040</MSModSpec_monomass> - <MSModSpec_averagemass>304.3081</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>Y</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>731</MSModSpec_unimod> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="mod206">206</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>selenocysteine</MSModSpec_name> - <MSModSpec_monomass>47.944449</MSModSpec_monomass> - <MSModSpec_averagemass>46.8950</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>C</MSModSpec_residues_E> - </MSModSpec_residues> - <MSModSpec_unimod>162</MSModSpec_unimod> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="mod207">207</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>carboxymethylated selenocysteine</MSModSpec_name> - <MSModSpec_monomass>105.949928</MSModSpec_monomass> - <MSModSpec_averagemass>104.9311</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>C</MSModSpec_residues_E> - </MSModSpec_residues> - </MSModSpec> -</MSModSpecSet>
--- a/searchGUI_usermods.xml Mon Sep 16 17:32:18 2013 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,455 +0,0 @@ -<?xml version="1.0"?> -<MSModSpecSet -xmlns="http://www.ncbi.nlm.nih.gov" -xmlns:xs="http://www.w3.org/2001/XMLSchema-instance" -xs:schemaLocation="http://www.ncbi.nlm.nih.gov OMSSA.xsd" -> - - <MSModSpec> - <MSModSpec_mod> - <MSMod value="usermod1">119</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modnp">5</MSModType> - </MSModSpec_type> - <MSModSpec_name>dimethyl 2d n-terminus</MSModSpec_name> - <MSModSpec_monomass>32.0564</MSModSpec_monomass> - <MSModSpec_averagemass>0</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="usermod2">120</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>dimethyl 2d k</MSModSpec_name> - <MSModSpec_monomass>32.0564</MSModSpec_monomass> - <MSModSpec_averagemass>0</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>K</MSModSpec_residues_E> - </MSModSpec_residues> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="usermod3">121</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>gtp desthiobiotinc12</MSModSpec_name> - <MSModSpec_monomass>196.121178</MSModSpec_monomass> - <MSModSpec_averagemass>0</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>K</MSModSpec_residues_E> - </MSModSpec_residues> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="usermod4">122</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>gtp desthiobiotinc13</MSModSpec_name> - <MSModSpec_monomass>202.141307</MSModSpec_monomass> - <MSModSpec_averagemass>0</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>K</MSModSpec_residues_E> - </MSModSpec_residues> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="usermod5">123</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>User modification 5</MSModSpec_name> - <MSModSpec_monomass>0</MSModSpec_monomass> - <MSModSpec_averagemass>0</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>X</MSModSpec_residues_E> - </MSModSpec_residues> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="usermod6">124</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>User modification 6</MSModSpec_name> - <MSModSpec_monomass>0</MSModSpec_monomass> - <MSModSpec_averagemass>0</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>X</MSModSpec_residues_E> - </MSModSpec_residues> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="usermod7">125</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>User modification 7</MSModSpec_name> - <MSModSpec_monomass>0</MSModSpec_monomass> - <MSModSpec_averagemass>0</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>X</MSModSpec_residues_E> - </MSModSpec_residues> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="usermod8">126</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>User modification 8</MSModSpec_name> - <MSModSpec_monomass>0</MSModSpec_monomass> - <MSModSpec_averagemass>0</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>X</MSModSpec_residues_E> - </MSModSpec_residues> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="usermod9">127</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>User modification 9</MSModSpec_name> - <MSModSpec_monomass>0</MSModSpec_monomass> - <MSModSpec_averagemass>0</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>X</MSModSpec_residues_E> - </MSModSpec_residues> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="usermod10">128</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>User modification 10</MSModSpec_name> - <MSModSpec_monomass>0</MSModSpec_monomass> - <MSModSpec_averagemass>0</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>X</MSModSpec_residues_E> - </MSModSpec_residues> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="usermod11">142</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>User modification 11</MSModSpec_name> - <MSModSpec_monomass>0</MSModSpec_monomass> - <MSModSpec_averagemass>0</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>X</MSModSpec_residues_E> - </MSModSpec_residues> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="usermod12">143</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>User modification 12</MSModSpec_name> - <MSModSpec_monomass>0</MSModSpec_monomass> - <MSModSpec_averagemass>0</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>X</MSModSpec_residues_E> - </MSModSpec_residues> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="usermod13">144</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>User modification 13</MSModSpec_name> - <MSModSpec_monomass>0</MSModSpec_monomass> - <MSModSpec_averagemass>0</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>X</MSModSpec_residues_E> - </MSModSpec_residues> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="usermod14">145</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>User modification 14</MSModSpec_name> - <MSModSpec_monomass>0</MSModSpec_monomass> - <MSModSpec_averagemass>0</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>X</MSModSpec_residues_E> - </MSModSpec_residues> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="usermod15">146</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>User modification 15</MSModSpec_name> - <MSModSpec_monomass>0</MSModSpec_monomass> - <MSModSpec_averagemass>0</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>X</MSModSpec_residues_E> - </MSModSpec_residues> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="usermod16">147</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>User modification 16</MSModSpec_name> - <MSModSpec_monomass>0</MSModSpec_monomass> - <MSModSpec_averagemass>0</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>X</MSModSpec_residues_E> - </MSModSpec_residues> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="usermod17">148</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>User modification 17</MSModSpec_name> - <MSModSpec_monomass>0</MSModSpec_monomass> - <MSModSpec_averagemass>0</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>X</MSModSpec_residues_E> - </MSModSpec_residues> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="usermod18">149</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>User modification 18</MSModSpec_name> - <MSModSpec_monomass>0</MSModSpec_monomass> - <MSModSpec_averagemass>0</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>X</MSModSpec_residues_E> - </MSModSpec_residues> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="usermod19">150</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>User modification 19</MSModSpec_name> - <MSModSpec_monomass>0</MSModSpec_monomass> - <MSModSpec_averagemass>0</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>X</MSModSpec_residues_E> - </MSModSpec_residues> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="usermod20">151</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>User modification 20</MSModSpec_name> - <MSModSpec_monomass>0</MSModSpec_monomass> - <MSModSpec_averagemass>0</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>X</MSModSpec_residues_E> - </MSModSpec_residues> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="usermod21">152</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>User modification 21</MSModSpec_name> - <MSModSpec_monomass>0</MSModSpec_monomass> - <MSModSpec_averagemass>0</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>X</MSModSpec_residues_E> - </MSModSpec_residues> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="usermod22">153</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>User modification 22</MSModSpec_name> - <MSModSpec_monomass>0</MSModSpec_monomass> - <MSModSpec_averagemass>0</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>X</MSModSpec_residues_E> - </MSModSpec_residues> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="usermod23">154</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>User modification 23</MSModSpec_name> - <MSModSpec_monomass>0</MSModSpec_monomass> - <MSModSpec_averagemass>0</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>X</MSModSpec_residues_E> - </MSModSpec_residues> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="usermod24">155</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>User modification 24</MSModSpec_name> - <MSModSpec_monomass>0</MSModSpec_monomass> - <MSModSpec_averagemass>0</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>X</MSModSpec_residues_E> - </MSModSpec_residues> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="usermod25">156</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>User modification 25</MSModSpec_name> - <MSModSpec_monomass>0</MSModSpec_monomass> - <MSModSpec_averagemass>0</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>X</MSModSpec_residues_E> - </MSModSpec_residues> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="usermod26">157</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>User modification 26</MSModSpec_name> - <MSModSpec_monomass>0</MSModSpec_monomass> - <MSModSpec_averagemass>0</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>X</MSModSpec_residues_E> - </MSModSpec_residues> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="usermod27">158</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>User modification 27</MSModSpec_name> - <MSModSpec_monomass>0</MSModSpec_monomass> - <MSModSpec_averagemass>0</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>X</MSModSpec_residues_E> - </MSModSpec_residues> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="usermod28">159</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>User modification 28</MSModSpec_name> - <MSModSpec_monomass>0</MSModSpec_monomass> - <MSModSpec_averagemass>0</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>X</MSModSpec_residues_E> - </MSModSpec_residues> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="usermod29">160</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>User modification 29</MSModSpec_name> - <MSModSpec_monomass>0</MSModSpec_monomass> - <MSModSpec_averagemass>0</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>X</MSModSpec_residues_E> - </MSModSpec_residues> - </MSModSpec> - <MSModSpec> - <MSModSpec_mod> - <MSMod value="usermod30">161</MSMod> - </MSModSpec_mod> - <MSModSpec_type> - <MSModType value="modaa">0</MSModType> - </MSModSpec_type> - <MSModSpec_name>User modification 30</MSModSpec_name> - <MSModSpec_monomass>0</MSModSpec_monomass> - <MSModSpec_averagemass>0</MSModSpec_averagemass> - <MSModSpec_n15mass>0</MSModSpec_n15mass> - <MSModSpec_residues> - <MSModSpec_residues_E>X</MSModSpec_residues_E> - </MSModSpec_residues> - </MSModSpec> -</MSModSpecSet> \ No newline at end of file
--- a/searchgui_mods.loc Mon Sep 16 17:32:18 2013 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,210 +0,0 @@ -methylation of k -oxidation of m -carboxymethyl c -carbamidomethyl c -deamidation of n and q -propionamide c -phosphorylation of s -phosphorylation of t -phosphorylation of y -m cleavage from protein n-term -acetylation of protein n-term -methylation of protein n-term -tri-methylation of protein n-term -beta methythiolation of d -methylation of q -tri-methylation of k -methylation of d -methylation of e -methylation of peptide c-term -tri-deuteromethylation of d -tri-deuteromethylation of e -tri-deuteromethylation of peptide c-term -n-formyl met addition -2-amino-3-oxo-butanoic acid t -acetylation of k -amidation of peptide c-term -beta-methylthiolation of d (duplicate of 13) -carboxyamidomethylation of k -carboxyamidomethylation of h -carboxyamidomethylation of d -carboxyamidomethylation of e -carbamylation of k -carbamylation of n-term peptide -citrullination of r -oxidation of c to cysteic acid -di-iodination of y -di-methylation of k -di-methylation of r -di-methylation of peptide n-term -oxidation of f to dihydroxyphenylalanine -gammathiopropionylation of k -gammathiopropionylation of peptide n-term -farnesylation of c -formylation of k -formylation of peptide n-term -oxidation of w to formylkynurenin -fluorophenylalanine -beta-carboxylation of d -gamma-carboxylation of e -geranyl-geranyl -glucuronylation of protein n-term -glutathione disulfide -ubiquitinylation residue -guanidination of k -oxidation of h to n -oxidation of h to d -homoserine -homoserine lactone -oxidation of w to hydroxykynurenin -hydroxylation of d -hydroxylation of k -hydroxylation of n -hydroxylation of p -hydroxylation of f -hydroxylation of y -iodination of y -oxidation of w to kynurenin -lipoyl k -methyl ester of peptide c-term (duplicate of 18) -methyl ester of d -methyl ester of e (duplicate of 17) -methyl ester of s -methyl ester of y -methyl c -methyl h -methyl n -methylation of peptide n-term -methyl r -myristoleylation of g -myristoyl-4h of g -myristoylation of peptide n-term g -myristoylation of k -formylation of protein n-term -nem c -nipcam -oxidation of w to nitro -oxidation of y to nitro -o18 on peptide n-term -di-o18 on peptide n-term -oxidation of h -oxidation of w -phosphopantetheine s -palmitoylation of c -palmitoylation of k -palmitoylation of s -palmitoylation of t -phosphorylation of s with prompt loss -phosphorylation of t with prompt loss -phosphorylation with prompt loss on y -phosphorylation with neutral loss on c -phosphorylation with neutral loss on d -phosphorylation with neutral loss on h -propionyl light k -propionyl light on peptide n-term -propionyl heavy k -propionyl heavy peptide n-term -pyridyl k -pyridyl peptide n-term -pyro-cmc -pyro-glu from n-term e -pyro-glu from n-term q -oxidation of p to pyroglutamic acid -s-pyridylethylation of c -semet -sulfation of y -sulphone of m -tri-iodination of y -tri-methylation of r -n-acyl diglyceride cysteine -icat light -icat heavy -camthiopropanoyl k -phosphorylation with neutral loss on s -phosphorylation with neutral loss on t -phosphorylation of s with etd loss -phosphorylation of t with etd loss -heavy arginine-13c6 -heavy arginine-13c6-15n4 -heavy lysine-13c6 -pngasf in o18 water -beta elimination of s -beta elimination of t -oxidation of c to sulfinic acid -arginine to ornithine -dehydro of s and t -carboxykynurenin of w -sumoylation of k -itraq114 on nterm -itraq114 on k -itraq114 on y -itraq115 on nterm -itraq115 on k -itraq115 on y -itraq116 on nterm -itraq116 on k -itraq116 on y -itraq117 on nterm -itraq117 on k -itraq117 on y -mmts on c -heavy lysine - 2h4 -heavy lysine - 13c6 15n2 -asparagine hexnac -asparagine dhexhexnac -serine hexnac -threonine hexnac -palmitoleyl of s -palmitoleyl of c -palmitoleyl of t -chd2-di-methylation of k -chd2-di-methylation of peptide n-term -maleimide-peo2-biotin of c -phosphorylation of h -oxidation of c -oxidation of y (duplicate of 64) -uniblue a on k -deamidation of n -trideuteration of l (silac) -tmt duplex on k -tmt duplex on n-term peptide -tmt 6-plex on k -tmt 6-plex on n-term peptide -itraq8plex:13c(7)15n(1) on nterm -itraq8plex:13c(7)15n(1) on k -itraq8plex:13c(7)15n(1) on y -itraq8plex:13c(6)15n(2) on nterm -itraq8plex:13c(6)15n(2) on k -itraq8plex:13c(6)15n(2) on y -selenocysteine -carboxymethylated selenocysteine -dimethyl 2d n-terminus -dimethyl 2d k -gtp desthiobiotinc12 -gtp desthiobiotinc13 -user modification 5 -user modification 6 -user modification 7 -user modification 8 -user modification 9 -user modification 10 -user modification 11 -user modification 12 -user modification 13 -user modification 14 -user modification 15 -user modification 16 -user modification 17 -user modification 18 -user modification 19 -user modification 20 -user modification 21 -user modification 22 -user modification 23 -user modification 24 -user modification 25 -user modification 26 -user modification 27 -user modification 28 -user modification 29 -user modification 30
--- a/searchgui_mods.loc.sample Mon Sep 16 17:32:18 2013 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,210 +0,0 @@ -methylation of k -oxidation of m -carboxymethyl c -carbamidomethyl c -deamidation of n and q -propionamide c -phosphorylation of s -phosphorylation of t -phosphorylation of y -m cleavage from protein n-term -acetylation of protein n-term -methylation of protein n-term -tri-methylation of protein n-term -beta methythiolation of d -methylation of q -tri-methylation of k -methylation of d -methylation of e -methylation of peptide c-term -tri-deuteromethylation of d -tri-deuteromethylation of e -tri-deuteromethylation of peptide c-term -n-formyl met addition -2-amino-3-oxo-butanoic acid t -acetylation of k -amidation of peptide c-term -beta-methylthiolation of d (duplicate of 13) -carboxyamidomethylation of k -carboxyamidomethylation of h -carboxyamidomethylation of d -carboxyamidomethylation of e -carbamylation of k -carbamylation of n-term peptide -citrullination of r -oxidation of c to cysteic acid -di-iodination of y -di-methylation of k -di-methylation of r -di-methylation of peptide n-term -oxidation of f to dihydroxyphenylalanine -gammathiopropionylation of k -gammathiopropionylation of peptide n-term -farnesylation of c -formylation of k -formylation of peptide n-term -oxidation of w to formylkynurenin -fluorophenylalanine -beta-carboxylation of d -gamma-carboxylation of e -geranyl-geranyl -glucuronylation of protein n-term -glutathione disulfide -ubiquitinylation residue -guanidination of k -oxidation of h to n -oxidation of h to d -homoserine -homoserine lactone -oxidation of w to hydroxykynurenin -hydroxylation of d -hydroxylation of k -hydroxylation of n -hydroxylation of p -hydroxylation of f -hydroxylation of y -iodination of y -oxidation of w to kynurenin -lipoyl k -methyl ester of peptide c-term (duplicate of 18) -methyl ester of d -methyl ester of e (duplicate of 17) -methyl ester of s -methyl ester of y -methyl c -methyl h -methyl n -methylation of peptide n-term -methyl r -myristoleylation of g -myristoyl-4h of g -myristoylation of peptide n-term g -myristoylation of k -formylation of protein n-term -nem c -nipcam -oxidation of w to nitro -oxidation of y to nitro -o18 on peptide n-term -di-o18 on peptide n-term -oxidation of h -oxidation of w -phosphopantetheine s -palmitoylation of c -palmitoylation of k -palmitoylation of s -palmitoylation of t -phosphorylation of s with prompt loss -phosphorylation of t with prompt loss -phosphorylation with prompt loss on y -phosphorylation with neutral loss on c -phosphorylation with neutral loss on d -phosphorylation with neutral loss on h -propionyl light k -propionyl light on peptide n-term -propionyl heavy k -propionyl heavy peptide n-term -pyridyl k -pyridyl peptide n-term -pyro-cmc -pyro-glu from n-term e -pyro-glu from n-term q -oxidation of p to pyroglutamic acid -s-pyridylethylation of c -semet -sulfation of y -sulphone of m -tri-iodination of y -tri-methylation of r -n-acyl diglyceride cysteine -icat light -icat heavy -camthiopropanoyl k -phosphorylation with neutral loss on s -phosphorylation with neutral loss on t -phosphorylation of s with etd loss -phosphorylation of t with etd loss -heavy arginine-13c6 -heavy arginine-13c6-15n4 -heavy lysine-13c6 -pngasf in o18 water -beta elimination of s -beta elimination of t -oxidation of c to sulfinic acid -arginine to ornithine -dehydro of s and t -carboxykynurenin of w -sumoylation of k -itraq114 on nterm -itraq114 on k -itraq114 on y -itraq115 on nterm -itraq115 on k -itraq115 on y -itraq116 on nterm -itraq116 on k -itraq116 on y -itraq117 on nterm -itraq117 on k -itraq117 on y -mmts on c -heavy lysine - 2h4 -heavy lysine - 13c6 15n2 -asparagine hexnac -asparagine dhexhexnac -serine hexnac -threonine hexnac -palmitoleyl of s -palmitoleyl of c -palmitoleyl of t -chd2-di-methylation of k -chd2-di-methylation of peptide n-term -maleimide-peo2-biotin of c -phosphorylation of h -oxidation of c -oxidation of y (duplicate of 64) -uniblue a on k -deamidation of n -trideuteration of l (silac) -tmt duplex on k -tmt duplex on n-term peptide -tmt 6-plex on k -tmt 6-plex on n-term peptide -itraq8plex:13c(7)15n(1) on nterm -itraq8plex:13c(7)15n(1) on k -itraq8plex:13c(7)15n(1) on y -itraq8plex:13c(6)15n(2) on nterm -itraq8plex:13c(6)15n(2) on k -itraq8plex:13c(6)15n(2) on y -selenocysteine -carboxymethylated selenocysteine -dimethyl 2d n-terminus -dimethyl 2d k -gtp desthiobiotinc12 -gtp desthiobiotinc13 -user modification 5 -user modification 6 -user modification 7 -user modification 8 -user modification 9 -user modification 10 -user modification 11 -user modification 12 -user modification 13 -user modification 14 -user modification 15 -user modification 16 -user modification 17 -user modification 18 -user modification 19 -user modification 20 -user modification 21 -user modification 22 -user modification 23 -user modification 24 -user modification 25 -user modification 26 -user modification 27 -user modification 28 -user modification 29 -user modification 30
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/tinydb.fasta Wed Jun 25 11:49:19 2014 -0400 @@ -0,0 +1,24 @@ +>cds.comp107265_c0_seq1|m.36816 RecName: Full=70 kDa neurofilament protein; 1051067 GO:0005882 GO:0005198 Identity: 30.94 EValue:9.0e-68 +LKSSFESSFSIKSRDVTFGNSMNITMVPPELEFFKDNRHKEKSEMQDLNTRLESYLSVGKDDSDANLKLMQELEEIKNGIKTETNNIKATFEAELGQLKNLLDDIDHDKNQVIVIGDNNDEMYKDLEQRIKNYNDMEMIHLSKIRQLDNLLSNYGLKMNQLQKKIGFLCEEKDRDIESINKLRADIDVAKNDLSNEILLRTDAQNRCQSLEEDIEFTKEVHQRELSNMIALADYDPVSQSMDWWNDEFARCIKEIQDEYEDRLNNIQYDMDSHYNSKIQDVETTILQSSAKSEMLDQCSMLENSNAEIEDQTSELEKKNAMLKEQNDLLNRGIREIQSQFETLITEKQSEMLEIRKHFEQSLADLQAIVDDNLSLQMEIMSYKKLLECEELRVGIYPESNANENQGDQGQRQNEQITEPITETIPKRKKPERKISYQRSSKGPLTISECKSDGSYILIENMDQYDGQNLGGWRLVQNVDGMEEYDYTFSRYYLGPGESVKIWAENAGPKGVNDLVWDDLKCLGIGEKVITSLMNQKGKEKSSYTQKAIYKV +>cds.comp307584_c0_seq2|m.40556 RecName: Full=70 kDa neurofilament protein; 1051067 GO:0005882 GO:0005198 Identity: 39.47 EValue:1.0e-14 +DDNYDSLQYSFPKSDHQRKTTYQRSAKGPITITRVQPDGSYIEIENTNIAVNEDISGWKMVQCTDDKIYEYIFDDHVLNGGTCVKIWANGLSGKEENDLVWIDRTCLTTGSVVTTTLMDYNGNEKATFTQ +>cds.comp376950_c0_seq1|m.42080 RecName: Full=60 kDa neurofilament protein; 1051067 GO:0005882 GO:0005198 Identity: 41.38 EValue:1.0e-32 +KELEDINEDNLGRLRRQDEDVSNYEAQNASLRRKCDNLQADKDRDRNNVEKLKGEVTSLRNDLMMETVSRIDSQNKCQTLREELEFLKDIHSQELKELSPTLGKDPFAKSKEWWSSEFSNCIREIQEEYDNRLDSIKTDMDNYYTLKVQEIQTGAAR +>cds.comp41779_c0_seq1|m.9429 RecName: Full=70 kDa neurofilament protein; 1051067 GO:0005882 GO:0005198 Identity: 30.62 EValue:7.0e-67 +METTKERKEKSTVVTKRQSMGATAHVQPKFIQVNRRSHVVGAGLGGGSMGSMNQSMSLHGGRASLGMAAGVAGGIATKDMGTMKVKREGEKKDMQNLNDRFAGYIAKVRSLQAENEQLRLKLSKKRREFDVEPLKEAYQAEIDEAKNLLLDANKENGELKISITTYEEEIEDLHATARINEDRIDELQDKVNKLIDENSHREAECSMLHKKLDELEKQVAHWRAKYNEVNTQLQATRADLKDETQQRIFLQQKVGNLEEELEFLRSVTDAEIKEYKAMLSKEDDTGTNVSAAWNNEMSNCMKELREEYDQRLADISDEMSARYESQLSQIRQSAHAEPVAAVHTKSEKSTGMVSVQKDMRIKELESQLERMKMEIITITNQLQRSNEDLENEKDLRTTEVNKLHVEMESMIEELQMLMDAKLSLELEIAAYRKLLEGEENRISTGYITENIGGFRSEAGDNLANILEFGSGGGGGGGGGGSGSGSGSGLAGDSASTSTLTGRLTIQRSSKSVISIGEVESEGQYVTLENTSSGRSKTSVNMKGWKLDRLISATSISPEHKIDFLFKDPVVLEGEQSIKIWAKNYQKMAKKGDIIATVDEWGPVNRNSVFSLYDEKDALKANLSTKVVT +>cds.comp41779_c0_seq2|m.9432 RecName: Full=70 kDa neurofilament protein; 1051067 GO:0005882 GO:0005198 Identity: 30.75 EValue:3.0e-67 +METTKERKEKSTVVTKRQSMGATAHVQPKFIQVNRRSHVVGAGLGGGSMGSMNQSMSLHGGRASLGMAAGVAGGIATKDMGTMKVKREGEKKDMQNLNDRFAGYIAKVRSLQAENEQLRLKLSKKRREFDVEPLKEAYQAEIDEAKNLLLDANKENGELKISITTYEEEIEDLHATARINEDRIDELQDKVNKLIDENSHREAECSMLHKKLDELEKQVAHWRAKYNEVNTQLQATRADLKDETQQRIFLQQKVGNLEEELEFLRSVTDAEIKEYKAMLSKEDDTGTNVSAAWNNEMSNCMKELREEYDQRLADISDEMSARYESQLSQIRQSAHAEPVAAVHTKSEKSTGMVSVQKDMRIKELESQLERMKMEIITITNQLQRSNEDLENEKDLRTTEVNKLHVEMESMIEELQMLMDAKLSLELEIAAYRKLLEGEENRISTGYITENIGGFRSEAGDNLANILEFGSGGGGGGGGGGSGSGSGSGLAGDSGRLTIQRSSKSVISIGEVESEGQYVTLENTSSGRSKTSVNMKGWKLDRLISATSISPEHKIDFLFKDPVVLEGEQSIKIWAKNYQKMAKKGDIIATVDEWGPVNRNSVFSLYDEKDALKANLSTKVVT +>cds.comp41779_c0_seq3|m.9435 RecName: Full=70 kDa neurofilament protein; 1051067 GO:0005882 GO:0005198 Identity: 31.94 EValue:4.0e-10 +SGLAGDSDTMRASTSTLTGRLTIQRSSKSVISIGEVESEGQYVTLENTSSGRSKTSVNMKGWKLDRLISATSISPEHKIDFLFKDPVVLEGEQSIKIWAKNYQKMAKKGDIIATVDEWGPVNRNSVFSLYDEKDALKANLSTKVVT +>cds.comp41890_c0_seq1|m.9546 RecName: Full=70 kDa neurofilament protein; 1051067 GO:0005882 GO:0005198 Identity: 38.58 EValue:4.0e-20 +YQSPTPALVKGELQEHSTYRKNNKGPVAISETDRDGSFILLENTSNSHTVDLSGWKIMQNSDNIDISEYEIENLVLKPGGFAKVWANGMGDPNSGDLVWHNKSRLGVGAKVNTVLLNTRGDEKATYNLETTYNL +>cds.comp52727_c0_seq1|m.18670 RecName: Full=70 kDa neurofilament protein; 1051067 GO:0005882 GO:0005198 Identity: 34.52 EValue:1.0e-91 +MEKQGVETRQTVTTSRQSVNYKPFTQSKNIVINRVSLSPGTAMSTMQRSRSSMSSGLGLGGHLQAGVLGNISHKGVASMKLKREGEKKELQDLNERLANFIEQARFLEAENKALRDALNKSKKDFDPEPLKQMYQIEINEAKKLLDDANNDNGNLKVRINTLEDELEDLRAQLRHSNDVNDQLQNNIDTLNDDIARRIADNEMLKRKVQELEKQLADWKAKYAHVDTQLQGLRIDLQEETCQRLAESTRAQALEEELNFLRSVTDAEIKEYKAMLMKEDNVPQMREYWNNELSKCMREIRDEYDNQLNLLSADLESKYQVQLNEIRLGATKGNAESAQASEENRRLRSQITDKDSHMMDLQSQIDKLKSQVHLLTSELDSTTAELDNEKTLRVSEVQKLNTELEGVIKELQLLMDAKLSLELEIAAYRKLLEVEENRLSIGSMTQMVGGYRGQTEDALANILERSGASFEASSSMGESGTTSITTGRVTMQRSSKGVISIAEVDNTGRYVTLDNTSTTRMKRLQNLKGWKIKREFIRTNSLQELSFEYIINRDTSLDAQQNIRVWAKNFEKDPEIKPDDIISSVADWGQVNRNSIITLYDENGVEKATLTIKVVF +>cds.comp52727_c0_seq2|m.18672 RecName: Full=70 kDa neurofilament protein; 1051067 GO:0005882 GO:0005198 Identity: 35.0 EValue:3.0e-92 +MEKQGVETRQTVTTSRQSVNYKPFTQSKNIVINRVSLSPGTAMSTMQRSRSSMSSGLGLGGHLQAGVLGNISHKGVASMKLKREGEKKELQDLNERLANFIEQARFLEAENKALRDALNKSKKDFDPEPLKQMYQIEINEAKKLLDDANNDNGNLKVRINTLEDELEDLRAQLRHSNDVNDQLQNNIDTLNDDIARRIADNEMLKRKVQELEKQLADWKAKYAHVDTQLQGLRIDLQEETCQRLAESTRAQALEEELNFLRSVTDAEIKEYKAMLMKEDNVPQMREYWNNELSKCMREIRDEYDNQLNLLSADLESKYQVQLNEIRLGATKGNAESAQASEENRRLRSQITDKDSHMMDLQSQIDKLKSQVHLLTSELDSTTAELDNEKTLRVSEVQKLNTELEGVIKELQLLMDAKLSLELEIAAYRKLLEVEENRLSIGSMTQMVGGYRGQTEDALANILERSGASFEASSSMGESGRVTMQRSSKGVISIAEVDNTGRYVTLDNTSTTRMKRLQNLKGWKIKREFIRTNSLQELSFEYIINRDTSLDAQQNIRVWAKNFEKDPEIKPDDIISSVADWGQVNRNSIITLYDENGVEKATLTIKVVF +>cds.comp55448_c0_seq1|m.24261 RecName: Full=70 kDa neurofilament protein; 1051067 GO:0005882 GO:0005198 Identity: 96.04 EValue:0.0 +MRRIKKKITLDVRVTELIDQLERQQKELEESRTYHQIDQEQIARQNQQLADLEGEISMLRRSIESLEKEKMRQSNILAKMNDELEKLRMDLNNETINHLDAENRRQTLEEELEFQKDVHAQELKELAALAYRDTTAENREFWRNELAQAIRDIQQEYDAKCDQMRGDIEAYYNLKVQEFRTGATKQNMEVTRNKEENTKLRSNMNEVRNRLADLEARNAQLERTNQDLLRDLEEKDRQNELESCQYKEEITKLRGEMESILKELQDLMDIKLSLELEIAAYRKLLEGEESRVGMKQIVEQVVGARPNEAEVLSSILTRSEGGYEATGDSQISMKMMRGELAAKTTYQRTSKGPVSIKEADSQGQFIALETKKEENITGWKIVRKVDDNMVYSYEIPNVVLKTGTVIKIWSKSHQAQARGDDIVSRENDTWGTGSNVVTILQNEKGEEKANYTQNTVYQ +>cds.comp55448_c0_seq1|m.24262 RecName: Full=60 kDa neurofilament protein; 1051067 GO:0005882 GO:0005198 Identity: 91.49 EValue:5.0e-87 +MSGGFSYSAKIHPRTGYVSRTSQSPYRSSMGSNAAFTRSYEFNYGATAMPGAYANISSTGVNHVKANREREKQDMRDLNERFANYIEKVRFLEAQNKKLAGELEELKSKWGKETSAIKEMYETELEEARKLIDATNKEKNYLGRESN +>cds.comp8310_c0_seq2|m.1138 RecName: Full=70 kDa neurofilament protein; 1051067 GO:0005882 GO:0005198 Identity: 22.01 EValue:2.0e-16 +FKDTCIRDKTDMKGLNERLSEFIEVARYNAILAKKLEKTIKRFHSQEIPEDVERIYEATIKKLRKLLVVFENERDNERAKNLKLQTECAKLKESLEDLKAKEIENRDRLISKFKILEDLQSKAIRIEKNIEIVAEENVLKNNKIEKLKKHFENLKSKITSERRNRSTHKESYDEVKEDFGIFKELKNQQLSSVRFPKYKDSIKYLRKQWSNEFSKCIKELQNEYESRVSSVKEELESNYCTKTEEIQNYVLKSNYESDFLKNRNLVAEESMNMLKNKFKEAKKENVLLNHEKEELEIEFNKSKNEYDHLAEEKNNEILNFKEYAEKILIQLTEILEINNHLQFEIEYYKTVITSGETKIDFDFDGLDDECMTSINSELP
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/tinyspectra.mgf Wed Jun 25 11:49:19 2014 -0400 @@ -0,0 +1,6153 @@ +BEGIN IONS +TITLE= Cmpd 636, +MSn(730.3981), 66.9 min +PEPMASS=730.39814 92569 +CHARGE=2+ +156.06738 122 +175.10440 1049 +186.08322 120 +187.12501 241 +188.06515 494 1+ +193.09503 180 +197.12522 208 +199.17309 1374 1+ +204.08687 454 1+ +213.14347 128 +215.11998 747 1+ +227.17167 1524 1+ +229.12416 156 +233.09327 3574 1+ +236.99586 113 +243.14264 571 1+ +244.07481 236 +245.12901 240 +246.12647 275 +256.20038 432 1+ +258.12496 133 +260.19976 423 +261.09190 17853 1+ +270.16206 114 +274.12614 207 +283.15366 136 +284.18559 406 1+ +286.14626 237 +287.10013 105 +301.15759 131 +303.17924 2962 1+ +310.21264 944 1+ +315.13250 122 +316.16696 108 +326.16601 145 +328.21268 874 1+ +335.13393 406 1+ +338.20704 186 +339.16449 110 +342.17857 106 +344.13585 148 +346.17426 809 1+ +356.21762 685 1+ +358.15839 265 +359.26213 106 +362.14671 528 1+ +366.16564 103 +370.14930 136 +374.17893 18824 1+ +380.20460 141 +384.22488 193 +387.21562 161 +388.26191 188 +411.26204 166 +415.22868 119 +416.26432 2092 1+ +421.21633 119 +423.29102 378 1+ +425.19591 120 +429.24479 213 +430.23711 292 +431.20421 187 +436.18404 103 +436.75217 164 +437.24576 210 +439.24189 686 1+ +441.27348 282 +442.22757 266 +443.24151 187 +447.25851 136 +448.23776 110 +451.24187 133 +454.21183 186 +455.28038 426 1+ +457.22899 1666 1+ +459.26367 3533 1+ +470.24566 153 +471.25916 214 +472.22369 149 +475.22776 2402 1+ +476.74146 108 +478.76406 148 +479.26444 182 +481.79718 109 +482.23965 265 +484.28349 122 +485.26864 194 +487.26385 8530 1+ +487.76699 2322 2+ +492.79121 214 +493.27987 223 +496.25943 155 +498.26458 113 +499.26123 188 +500.25926 116 +502.31880 144 +503.29803 113 +505.25694 134 +507.23129 148 +509.26114 112 +512.29082 270 +516.25599 158 +517.20915 133 +517.28047 196 +518.26358 209 +519.25298 141 +524.32901 134 +525.28341 246 +525.73648 129 +526.28178 183 +527.27825 442 1+ +530.27675 144 +531.28549 121 +533.28116 104 +534.11078 105 +534.80853 658 2+ +536.27223 192 +537.26164 134 +538.59905 107 +539.27286 106 +540.27423 189 +541.25963 119 +542.30271 822 1+ +543.81900 3982 2+ +544.31230 3061 1+ +546.73644 112 +550.76990 117 +551.22357 107 +552.32208 662 1+ +555.31596 235 +556.27474 176 +558.29453 154 +559.29947 142 +560.30729 1143 1+ +567.24429 116 +569.25892 228 +570.29732 7469 1+ +575.31645 290 +580.32039 169 +584.32568 221 +585.29844 155 +588.30437 6069 1+ +591.34398 1900 2+ +593.19489 103 +594.32473 103 +598.30327 171 +600.36464 3642 2+ +602.30487 970 1+ +608.28169 160 +609.27493 133 +614.83731 112 +615.27771 193 +617.30438 138 +618.32896 149 +619.33485 160 +620.31542 115 +620.81406 230 +622.32210 208 +623.32017 135 +624.28638 129 +626.34792 207 +628.34041 189 +629.25299 114 +630.37407 171 +632.31114 124 +634.29651 120 +636.28359 105 +637.35608 222 +638.34750 245 +639.34410 173 +641.33612 839 1+ +646.33654 117 +647.19559 1433 1+ +649.19722 1100 1+ +651.31229 136 +653.31813 227 +654.33373 187 +655.38010 176 +656.35127 649 1+ +658.36493 6652 1+ +664.87410 264 +665.36702 578 1+ +668.36277 108 +669.88900 118 +671.36838 605 1+ +673.38354 533 1+ +674.31604 138 +680.33315 119 +682.86635 152 +683.37863 4557 1+ +689.35741 806 1+ +693.34598 140 +695.38537 116 +696.37550 112 +697.39934 146 +698.39359 132 +699.36352 115 +701.38282 1437 1+ +706.39934 164 +707.37693 151 +707.86433 178 +710.37380 213 +712.37982 250 +712.89070 251 +713.37280 260 +713.88658 123 +715.37058 153 +716.18442 4201 1+ +716.77672 108 +718.18321 2451 1+ +718.88287 2231 2+ +720.98962 121 +721.39031 3707 2+ +724.88574 175 +725.39311 174 +725.86419 119 +726.38179 168 +726.88029 279 +727.39635 1151 2+ +729.38218 580 +729.89636 3472 1+ +730.39870 7202 2+ +733.22310 218 +733.30736 209 +733.86699 2221 2+ +734.87807 2000 2+ +737.41263 157 +738.38323 548 1+ +741.39676 215 +742.38824 893 1+ +748.42865 106 +757.40883 110 +759.41390 16956 1+ +766.39835 135 +768.40610 123 +773.41497 135 +775.43074 138 +779.38031 110 +784.42558 899 1+ +787.90750 114 +788.43303 156 +802.43422 958 1+ +818.92372 110 +819.43952 106 +830.50628 147 +838.45103 121 +855.49252 207 +866.39951 113 +872.50085 6571 1+ +880.44367 148 +886.46997 133 +891.44688 208 +899.47954 151 +912.47926 133 +914.49331 112 +916.46838 134 +924.48363 139 +926.42073 111 +955.52131 165 +956.52827 785 1+ +973.55087 13950 1+ +978.51217 225 +979.51564 116 +980.49756 186 +1008.48933 103 +1044.54839 219 +1068.60979 255 1+ +1086.63071 4224 1+ +1187.60270 135 +1199.72200 1064 1+ +END IONS + +BEGIN IONS +TITLE= Cmpd 67, +MSn(562.2947), 26.3 min +PEPMASS=562.29468 458049 +CHARGE=2+ +173.10446 888 +175.10614 7500 1+ +179.03885 2115 1+ +181.05013 1444 +185.10363 748 +188.09581 546 +189.08230 1123 +191.10888 1205 +193.08988 20362 1+ +197.12012 1004 +198.08421 1715 +199.08156 3683 1+ +201.11270 1482 +202.08307 5961 1+ +204.12828 1144 +207.10914 5879 1+ +212.09747 547 +214.14801 786 +215.13458 1085 +216.09374 15154 1+ +219.10360 3767 1+ +221.09583 10438 1+ +225.12049 686 +227.09977 1455 +229.09603 679 +230.09470 604 +234.13140 812 +235.10913 3141 1+ +240.12624 583 +242.14853 1597 +243.13141 1136 +243.63267 1229 2+ +246.14582 824 +247.10615 2963 1+ +249.12485 2272 1+ +251.09894 784 +258.11066 836 +260.12524 538 +262.12141 584 +263.11268 636 +265.12053 103781 1+ +271.17377 1450 +272.15453 573 +274.12336 539 +275.11834 708 +276.09317 1249 +277.14342 854 +280.13885 636 +284.15463 954 +287.13794 562 +288.18831 7132 2+ +289.19895 1160 +290.11827 4566 1+ +292.12562 712 +293.11785 69474 1+ +300.14093 627 +304.16113 1144 +306.14825 620 +308.12685 9469 1+ +308.69190 3688 2+ +311.16807 1795 +312.16397 1139 +314.10629 664 +318.14640 1024 +321.66995 1635 +327.13385 5132 1+ +329.18522 5655 1+ +330.67072 637 +332.18505 1032 +333.18476 663 +335.13067 608 +336.15792 840 +339.67673 1005 2+ +344.15007 889 +345.15213 4010 1+ +351.18768 4419 1+ +355.13808 828 +356.17043 621 +357.18025 719 +358.16658 563 +361.17543 1147 +362.15427 4190 1+ +363.72203 3811 +364.20914 3218 2+ +371.19073 760 +372.72285 2668 2+ +375.19700 3108 2+ +376.19553 564 +379.17827 2873 2+ +380.15890 12301 1+ +384.21017 5097 2+ +388.19333 571 +389.70908 625 +390.20740 592 +391.19383 935 +392.16591 729 +395.20382 1623 +397.17996 3655 2+ +398.21650 6989 2+ +404.20531 1679 +405.20451 648 +406.20004 871 +407.23483 3907 +407.72953 7744 2+ +409.19414 3554 1+ +412.21632 855 +413.21323 2691 2+ +415.20292 594 +416.24330 17092 2+ +418.22634 576 +419.20423 1028 +421.20851 587 +422.21092 764 +423.20934 713 +427.20492 813 +428.16738 688 +429.70811 698 +430.23256 912 +431.73361 1035 +432.22171 968 +433.22466 1062 +434.22575 625 +437.19018 1766 +437.70624 844 +438.20626 708 +438.72150 4563 2+ +440.22185 3932 1+ +444.21463 1090 +445.20585 995 +446.18388 773 +447.22090 850 +447.72488 15238 2+ +451.22638 610 +452.25000 1142 +453.24346 537 +453.74918 661 +454.23077 5371 2+ +456.23340 746 +456.72936 1991 2+ +458.22230 3870 1+ +461.16717 1481 +462.21058 1210 +462.75299 32114 2+ +467.23212 705 +468.23541 868 +469.23311 912 +471.75085 2992 2+ +473.18561 1671 +474.18911 847 +475.25224 1171 +476.24847 7765 2+ +477.24608 1292 +480.22910 1603 +480.76227 2464 2+ +482.23306 595 +484.20956 682 +485.27210 936 +485.75948 6878 2+ +486.25807 6262 1+ +490.20675 12478 1+ +495.23849 541 +496.24307 922 +498.23260 594 +500.23943 811 +500.74355 799 +501.24660 1342 +501.75096 767 +502.23819 884 +502.75774 1142 +503.29629 97816 1+ +506.77634 937 +508.21508 7010 1+ +510.25588 4848 1+ +513.25831 729 +514.27402 607 +515.27095 609 +516.28189 537 +517.25442 1057 +518.25007 538 +519.24078 613 +520.24934 791 +521.25847 869 +522.26590 547 +525.25538 703 +526.26034 1210 +527.29422 8151 1+ +533.26970 1046 +534.26291 800 +535.27080 1196 +535.77587 1190 +536.26276 1367 +536.76878 648 +537.25293 646 +538.25073 1260 +539.28017 612 +539.77084 658 +540.26114 696 +541.27313 648 +543.27369 589 +544.28397 3621 +544.77706 12851 2+ +547.31924 1572 +548.30436 1053 +548.77028 1441 +549.26783 974 +551.27120 606 +553.28974 18838 2+ +556.24380 1017 +557.27702 1007 +557.77103 8323 2+ +559.28097 1288 +559.78464 926 +560.29805 5478 1+ +561.29757 15114 1+ +561.81158 1177 +562.29457 15730 2+ +564.83168 892 +565.33570 23486 1+ +565.82267 7693 2+ +569.28499 554 +573.26338 1027 +575.36935 2237 1+ +577.29711 19918 1+ +585.28764 707 +586.26526 885 +593.29456 4026 1+ +597.28990 684 +598.35983 1347 +599.34599 3235 1+ +603.27890 4807 1+ +609.33013 725 +609.83310 554 +616.37652 80669 1+ +621.30217 7218 1+ +626.35600 739 +630.34615 639 +631.28837 656 +634.31334 979 +638.82604 771 +639.30650 830 +640.32500 648 +641.37035 821 +642.32980 1346 +643.32755 574 +647.30833 1395 +648.30970 855 +657.35993 790 +658.31601 805 +659.31744 547 +660.32673 1395 +661.32915 982 +663.32964 646 +664.29941 618 +678.34617 30703 1+ +688.32596 637 +690.31904 640 +691.32139 4076 1+ +698.38384 5422 1+ +723.87438 588 +724.36414 728 +726.40991 944 +727.41101 8337 1+ +744.43842 30248 1+ +749.38673 1066 1+ +752.39235 798 +757.34926 1237 1+ +769.38486 632 +776.45851 4801 1+ +780.37732 723 +781.36751 595 +784.43240 550 +793.35265 293 1+ +795.42573 1882 1+ +807.40774 1432 +813.46325 3193 +814.45178 9778 1+ +825.41918 13786 1+ +831.47933 145010 1+ +876.43573 1256 1+ +880.45054 717 +894.44249 2606 1+ +906.45477 635 +912.45145 16141 1+ +924.49870 3138 1+ +934.46152 1295 +935.45377 568 +942.49443 7444 1+ +951.48967 455 1+ +960.51726 19263 1+ +970.51168 1274 1+ +END IONS + +BEGIN IONS +TITLE= Cmpd 357, +MSn(687.8723), 46.6 min +PEPMASS=687.87224 60013 +CHARGE=2+ +159.07712 143 +173.11274 328 1+ +175.08239 118 +186.07972 534 1+ +188.13001 187 +189.05530 214 +197.09078 133 +201.11035 396 +203.10057 87 +204.08084 813 1+ +212.10341 163 +214.11364 453 1+ +216.09422 361 1+ +219.13688 276 +221.09569 97 +223.13444 124 +226.15032 242 +227.14922 321 1+ +229.12698 152 +230.13134 466 1+ +234.12847 513 1+ +237.12577 143 +242.15397 115 +244.14098 325 1+ +248.15828 1590 1+ +252.12291 100 +254.14965 2674 1+ +257.12863 243 +258.13708 885 1+ +260.11136 961 1+ +262.12249 257 +265.10907 128 +268.13765 90 +269.14000 127 +271.16588 160 +272.15509 485 1+ +274.12776 170 +278.14834 117 +283.16864 148 +284.17008 352 1+ +286.14005 764 1+ +290.10832 146 +292.15305 670 1+ +299.18164 314 1+ +301.18704 494 +302.14660 965 1+ +304.19314 118 +310.17475 508 +311.17809 710 1+ +313.18489 598 1+ +316.18398 90 +319.20018 2167 1+ +325.19827 154 +326.15791 121 +327.19143 356 1+ +329.17898 5064 1+ +332.14134 119 +334.17531 168 +337.20095 119 +339.17861 109 +341.16356 84 +342.18333 125 +343.18222 685 1+ +347.14665 375 1+ +350.18543 94 +351.20109 188 +354.15974 193 +355.20020 723 1+ +356.16702 110 +358.18315 142 +359.15776 87 +361.19018 174 +362.19594 92 +365.18275 92 +366.20984 1050 1+ +371.18549 924 1+ +373.18488 1189 1+ +381.18868 149 +382.20672 500 1+ +384.22447 4352 1+ +389.19110 810 1+ +396.20689 150 +397.19316 151 +398.20703 86 +399.20408 300 +400.20486 1348 1+ +405.05866 86 +407.19164 147 +411.19830 139 +412.23136 96 +413.20505 197 +413.72608 629 2+ +415.20808 936 1+ +418.18360 623 1+ +418.73432 85 +421.27891 109 +423.24460 118 +424.21825 181 +425.19357 929 2+ +426.22584 718 1+ +428.16497 98 +429.20700 139 +430.21241 148 +432.23977 1912 1+ +432.70426 113 +435.16542 116 +437.24338 220 +438.24396 695 1+ +442.21517 5079 1+ +449.22684 128 +452.26279 302 +453.25158 780 1+ +455.25717 1673 1+ +458.25122 607 1+ +458.75977 122 +459.20225 133 +460.22560 3821 1+ +465.22199 126 +467.19249 116 +467.69022 104 +468.22584 236 +469.23849 616 1+ +471.24869 1534 1+ +472.72922 91 +476.25294 132 +477.22816 107 +478.26141 110 +481.23922 89 +482.25547 156 +483.24014 420 1+ +485.25837 518 +486.24040 1937 1+ +487.77904 106 +489.28812 1536 1+ +492.17038 129 +493.24044 157 +494.17521 88 +494.72931 105 +495.23500 179 +496.24497 1697 1+ +498.69601 114 +501.25727 446 1+ +503.26610 1793 1+ +508.25467 96 +509.26839 410 1+ +511.22931 103 +512.22916 114 +513.25101 5355 1+ +516.74613 134 +518.25568 146 +522.33235 85 +523.78777 1255 2+ +526.28276 1713 1+ +528.76842 89 +531.26272 3775 1+ +534.26598 299 1+ +536.29380 88 +537.30548 115 +538.26228 105 +539.28718 160 +540.28525 106 +541.25159 188 +542.25405 199 +543.26926 538 1+ +546.32372 6048 1+ +552.30262 1325 2+ +554.29979 180 +555.29537 491 1+ +556.75583 89 +557.27569 1600 1+ +565.33244 201 +566.27686 739 1+ +569.31315 221 +570.29380 1037 1+ +574.30160 1230 1+ +579.29804 109 +580.26840 88 +582.29318 350 1+ +584.29153 2462 1+ +588.29552 579 1+ +591.28940 119 +592.30999 86 +593.28815 129 +594.34334 91 +596.30007 120 +597.31800 545 1+ +599.34708 244 +599.82855 221 +600.31882 787 1+ +602.30198 3671 1+ +607.25947 92 +608.28874 270 +608.84253 4210 2+ +611.29432 86 +613.30246 174 +614.27396 171 +615.31040 540 1+ +617.36439 10010 1+ +623.27915 153 +625.32506 133 +626.33386 100 +627.34250 629 1+ +630.32262 121 +631.32454 158 +632.29695 128 +633.30423 137 +636.27276 96 +637.36953 110 +640.29654 111 +641.32021 1293 1+ +643.86735 89 +645.37440 91 +648.29977 123 +650.35518 106 +651.32891 85 +652.35458 940 1+ +652.86264 105 +656.31592 131 +657.34403 152 +659.32410 1619 1+ +663.84817 211 +664.35002 100 +665.30702 94 +666.31878 118 +667.29416 120 +668.35173 144 +669.34227 326 +669.86189 1202 2+ +670.36281 1087 1+ +675.36496 117 +678.26899 361 +678.86963 1917 2+ +681.34054 544 1+ +684.80492 113 +685.21637 488 1+ +685.40059 139 +685.84558 146 +686.32663 149 +686.39633 102 +686.82498 144 +687.33233 320 +687.88003 6158 2+ +688.37787 4258 1+ +690.85474 649 1+ +693.35177 127 +693.89424 944 2+ +696.32463 88 +698.36884 619 1+ +708.36862 92 +710.32848 93 +713.37961 281 1+ +715.37507 219 +716.43486 3094 1+ +720.40736 98 +722.38310 111 +723.36363 130 +727.38319 88 +728.35669 128 +729.36284 106 +730.38402 545 1+ +736.34162 169 +737.37261 102 +739.34029 91 +740.38762 1015 1+ +754.38955 95 +755.41186 119 +756.46262 96 +758.39194 1457 1+ +772.42914 97 +773.45385 14483 1+ +779.35786 126 +785.38783 136 +806.39722 153 +807.41952 111 +811.41762 167 +824.39268 88 +826.44488 1375 1+ +829.43557 829 1+ +836.42980 94 +839.40630 89 +841.41635 85 +844.49258 10033 1+ +849.37985 198 1+ +852.41452 156 +853.45212 116 +854.42252 118 +860.41055 117 +866.43590 100 +867.39988 168 +868.42669 103 +868.90958 97 +869.44607 98 +880.43658 238 +882.40883 91 +886.47167 94 +887.48393 103 +898.46998 132 +903.50727 124 +915.52858 8321 1+ +943.43875 88 +979.51170 101 +1046.56827 1394 1+ +1056.57333 97 +1103.59797 2225 1+ +END IONS + +BEGIN IONS +TITLE= Cmpd 1197, +MSn(759.6966), 115.6 min +PEPMASS=759.69661 105750 +CHARGE=3+ +186.10412 112 +200.12978 116 +201.11508 199 +215.12847 573 1+ +217.13204 178 +218.14654 3471 1+ +225.11230 155 +229.12411 161 +230.08661 111 +231.09629 210 +232.10636 155 +234.12088 145 +241.08227 343 +242.13690 1947 1+ +243.13494 997 2+ +251.14776 886 1+ +259.09362 2528 1+ +289.16151 160 +309.99744 123 +315.16776 538 1+ +318.13360 115 +330.12151 122 +332.15995 208 +333.18107 10471 1+ +350.21552 580 +353.17657 967 1+ +354.68081 132 +357.24899 1554 1+ +360.15877 206 +370.19803 168 +371.19182 511 +372.18200 2231 1+ +385.21525 152 +389.22620 227 +390.24212 146 +404.69264 1057 2+ +409.70252 597 +410.20039 878 2+ +413.22020 117 +413.69567 1540 2+ +418.70906 4084 2+ +423.21488 122 +424.05212 110 +424.19180 122 +440.72768 157 +441.22664 670 2+ +443.22132 109 +446.21890 586 1+ +456.22055 927 2+ +458.23166 122 +459.24831 160 +461.20831 676 1+ +464.22185 18608 1+ +464.74963 110 +465.72418 2987 2+ +469.21096 110 +470.21269 4776 2+ +473.26107 117 +475.25001 4621 2+ +479.21897 4692 2+ +481.29167 123 +482.22796 812 1+ +485.26260 893 1+ +491.20823 168 +492.20057 110 +499.29634 155 +499.79554 221 +500.24981 1336 1+ +500.76712 249 +503.22512 563 1+ +506.26448 205 +506.78011 164 +512.25439 134 +515.26526 175 +515.76685 111 +517.28144 110 +521.28257 151 +521.76398 1499 2+ +526.75707 397 1+ +530.77244 233 +531.26694 226 +531.75749 167 +532.25080 174 +534.79631 346 +535.30847 276 +535.76053 12200 2+ +539.77245 2914 2+ +542.26539 148 +543.29634 233 +543.74664 200 +544.31068 109 +547.28849 138 +547.80508 114 +550.29467 178 +553.24588 128 +555.76691 119 +556.24813 123 +557.29591 562 2+ +559.31861 423 1+ +562.24799 169 +563.14696 119 +569.29669 137 +570.30659 1029 1+ +575.79283 130 +576.78453 124 +577.30336 11408 1+ +577.79249 163 +580.81267 244 +581.79033 156 +582.31042 204 +583.34087 114 +586.28784 1458 2+ +588.26712 165 +589.28836 141 +590.25776 415 +591.27412 1194 1+ +591.77799 665 2+ +595.28672 2218 2+ +597.29583 526 1+ +599.27820 372 +599.79027 341 +600.27957 13399 2+ +603.27890 192 +604.29543 5129 2+ +608.25800 688 2+ +610.30049 969 1+ +613.29804 1340 1+ +619.26067 570 1+ +622.30408 183 +622.83703 127 +623.33929 120 +623.82737 146 +624.31328 175 +626.81953 140 +628.31983 119 +629.34750 154 +629.80178 121 +630.78463 117 +631.31006 147 +632.32766 137 +632.87475 195 +633.33833 185 +634.80740 161 +635.32186 224 +637.82473 191 +638.32260 176 +641.85570 230 +642.29647 189 +642.80444 164 +643.30102 124 +644.33123 249 +644.82704 830 2+ +647.25176 156 +647.80114 146 +649.30472 199 +650.33384 120 +650.81514 2595 2+ +653.82526 207 +655.80508 2241 2+ +660.83658 3736 2+ +663.07854 123 +664.30132 181 +664.80298 18684 2+ +671.35358 207 +672.41659 361 1+ +673.30939 110 +674.35229 169 +675.37445 175 +676.35819 164 +677.84090 132 +679.35167 115 +689.33735 114 +689.89197 150 +690.01782 419 3+ +691.29692 133 +692.35847 124 +693.33892 134 +695.35443 241 +697.44642 153 +698.42549 170 +698.86943 1051 2+ +701.37626 234 +703.33084 178 +704.38999 118 +707.35278 765 +707.84300 773 1+ +708.34235 13292 1+ +712.33910 1557 2+ +716.39360 139 +719.29971 137 +720.31536 216 +720.83411 230 +721.34764 8534 2+ +724.34821 180 +726.36321 952 1+ +726.84885 223 +728.33712 687 2+ +729.35919 1720 2+ +732.33765 110 +734.38419 148 +735.35605 141 +736.36326 119 +739.35273 2542 1+ +744.36217 525 1+ +746.41170 689 2+ +748.03728 146 +748.40411 171 +749.04836 128 +749.38305 118 +751.82728 121 +752.40350 193 +753.03687 1212 3+ +755.37990 160 +756.08866 114 +756.42711 231 +757.39729 219 +757.62012 132 +757.83844 134 +758.40343 360 +758.74559 344 +759.10415 358 +759.38788 3939 3+ +761.40140 828 2+ +762.73573 114 +763.40466 229 +764.38571 910 2+ +765.09973 132 +769.40839 112 +770.37855 146 +771.37886 204 +772.35768 142 +773.40417 138 +776.36445 260 +776.88365 1081 2+ +784.49747 472 +785.37680 7884 2+ +794.36832 161 +795.35192 192 +801.39390 131 +808.37801 2038 1+ +813.41920 256 +818.40892 342 +819.39351 1859 1+ +826.38407 3598 1+ +831.41118 158 +836.41084 12679 1+ +836.88591 423 1+ +841.90431 1428 2+ +850.89545 4998 2+ +885.45678 167 +886.48684 115 +890.46588 222 +891.44626 126 +893.45849 213 +893.92278 246 +897.59888 120 +898.46220 773 1+ +907.44493 3353 2+ +911.39748 134 +912.49910 203 +913.00629 158 +914.45001 157 +915.41642 153 +929.44132 225 +930.44109 521 1+ +939.41811 2308 1+ +949.49274 4403 1+ +957.43066 6601 1+ +972.96604 1049 2+ +976.49873 117 +990.48264 144 +1000.57780 141 +1011.57709 181 +1030.50110 178 +1030.97479 174 +1031.50744 186 +1032.03398 115 +1060.52750 122 +1061.48406 231 +1066.01033 127 +1066.47287 140 +1066.99831 110 +1070.51379 2466 1+ +1078.53763 2784 1+ +1112.66418 145 +1189.56617 613 1+ +1199.55187 841 1+ +1207.58359 2222 1+ +1320.67707 138 +1328.59868 923 1+ +1441.64792 114 +END IONS + +BEGIN IONS +TITLE= Cmpd 736, +MSn(742.0258), 75.1 min +PEPMASS=742.02585 165812 +CHARGE=3+ +159.08980 174 +181.08178 124 +186.07989 263 +187.09802 716 1+ +201.10260 212 +203.09432 94 +204.08646 487 1+ +207.10135 106 +211.13642 84 +215.10495 263 +218.14330 612 +228.13904 110 +229.11429 731 1+ +231.11088 774 +232.13167 1667 1+ +246.11784 327 1+ +249.12688 2959 1+ +259.10837 1512 1+ +262.16651 94 +263.11048 174 +272.15881 328 +274.12482 503 1+ +277.11952 2699 1+ +286.15185 158 +290.17803 205 +292.13272 472 1+ +300.16843 119 +303.12083 867 1+ +311.17349 87 +314.17049 107 +316.16066 406 +318.17833 578 1+ +325.19160 490 1+ +327.20373 110 +329.16000 310 1+ +332.10718 104 +333.16463 134 +339.23765 494 1+ +342.15589 87 +343.15875 219 2+ +344.15334 505 +345.22670 536 1+ +346.12874 96 +347.19049 676 1+ +352.67974 299 2+ +355.18185 262 1+ +358.15422 384 1+ +361.20337 86 +362.18483 148 +363.16547 464 1+ +366.15465 128 +368.18478 264 2+ +373.17532 322 +374.14586 2825 1+ +385.22920 110 +387.18739 161 +388.19823 1318 2+ +390.19969 83 +392.15200 2915 1+ +397.19765 267 1+ +402.16826 85 +408.19435 187 +410.19253 103 +415.20375 140 +416.20251 592 2+ +417.21732 230 +422.70608 93 +425.21728 965 2+ +427.19339 508 1+ +430.69821 578 2+ +432.28406 169 +434.20114 333 1+ +436.23697 649 2+ +440.25708 167 +441.72704 163 2+ +443.21855 1876 2+ +445.21311 4227 2+ +446.21484 1751 1+ +452.22932 4728 2+ +455.19503 218 1+ +457.21462 116 +458.23703 975 1+ +459.23443 350 2+ +462.22047 4049 1+ +468.28185 984 1+ +470.73924 150 +471.23561 455 2+ +473.20804 7411 1+ +473.74271 102 +478.26696 214 +479.73515 83 +480.26714 203 1+ +481.75145 859 2+ +485.26492 198 2+ +486.25371 1373 1+ +489.76778 91 +490.24037 257 2+ +491.23499 4040 1+ +491.77179 138 +493.28773 166 +499.26008 319 2+ +502.25187 558 1+ +502.75462 84 +503.20783 88 +506.26577 506 1+ +509.70150 326 2+ +511.26317 274 1+ +513.27177 577 2+ +516.27131 178 +517.22997 426 1+ +520.19345 175 +521.20235 355 1+ +522.74814 117 +523.25304 407 2+ +525.25314 540 1+ +525.75664 131 +527.73076 116 +528.24962 433 1+ +529.77740 92 +530.74093 96 +533.75985 4610 2+ +535.27433 1242 1+ +535.75603 444 9+ +538.72229 111 +539.29367 1227 2+ +541.70083 117 +542.26161 188 1+ +544.27532 849 2+ +545.22527 103 +546.23923 119 +546.79061 530 1+ +547.25253 84 +548.23173 174 +549.27774 541 2+ +553.15504 85 +553.30745 107 +554.27690 292 1+ +556.27330 367 1+ +558.30705 1017 1+ +561.78360 100 +562.80312 1134 2+ +565.78727 386 +566.28092 562 1+ +569.26728 370 2+ +570.78345 2276 2+ +572.63294 341 3+ +574.27745 261 +575.30363 3357 1+ +578.62983 122 +579.28557 1353 1+ +579.79483 2783 2+ +580.29672 1280 4+ +582.77780 453 1+ +583.29600 121 +584.25407 447 1+ +585.92192 3637 3+ +587.79615 386 2+ +589.66585 84 +591.81375 100 +592.25182 957 1+ +594.81054 97 +596.26228 168 +597.31721 673 1+ +599.78228 117 +602.25403 5768 1+ +603.62258 97 +605.96479 137 +606.82366 441 2+ +610.30632 281 1+ +611.64525 357 6+ +612.29681 380 1+ +612.75444 109 +616.35435 228 3+ +617.03766 186 4+ +618.26293 243 1+ +620.27596 5448 1+ +621.76971 106 +622.68409 83 +622.83094 661 2+ +625.29237 88 +625.78190 104 +626.33886 136 +628.27945 191 +629.29739 590 1+ +629.82608 99 +632.28115 549 2+ +632.76617 627 1+ +634.29647 115 +635.32907 95 +636.27585 239 1+ +636.39852 90 +637.18040 144 7+ +638.29481 316 1+ +638.83423 85 +639.79219 722 2+ +640.31638 1161 1+ +640.79691 697 2+ +643.81868 108 +644.64412 90 +644.96661 88 +645.34618 114 +645.97960 94 +646.30466 1685 1+ +647.82074 262 +649.99788 580 3+ +652.32147 2230 2+ +653.67359 97 +654.32480 370 2+ +656.31977 94 +657.30823 112 +658.35195 108 +658.65971 234 +658.97641 1262 3+ +660.81875 1024 1+ +661.32081 2361 2+ +664.31558 387 1+ +666.32068 499 3+ +667.30457 686 3+ +667.74786 87 +668.33703 261 +668.78833 116 +669.37222 177 +669.83755 824 2+ +670.37882 1361 1+ +672.82138 281 1+ +673.61926 93 +674.29118 887 1+ +677.87776 94 +679.29663 124 +679.74129 90 +680.30500 533 3+ +682.33215 327 1+ +683.72592 379 2+ +684.80700 746 4+ +685.31023 855 1+ +686.83583 89 +687.76613 109 +688.28853 1088 2+ +689.73957 89 +690.33445 575 2+ +693.34733 1024 2+ +694.70008 93 +695.29583 97 +695.90047 87 +696.34235 111 +697.84007 1515 2+ +698.33418 1187 1+ +698.99638 547 3+ +702.37400 1412 1+ +702.81833 128 +703.65467 89 +703.81698 347 1+ +704.34231 6470 1+ +705.99865 109 +706.66913 264 1+ +707.68209 535 3+ +709.38924 928 1+ +712.80294 119 +713.35000 134 +713.78609 117 +714.32161 532 2+ +716.34537 1629 2+ +716.35961 1571 1+ +718.84353 161 +720.59615 542 4+ +720.84726 303 1+ +721.37492 440 2+ +723.33317 120 +725.35369 3524 2+ +728.70060 84 +730.02611 907 3+ +732.30657 201 +732.85656 95 +733.36053 544 3+ +734.84659 117 +735.36229 3033 1+ +735.72656 90 +736.02930 4871 3+ +737.90346 3022 2+ +738.62274 483 1+ +740.37407 551 +740.61343 531 4+ +741.37030 642 +742.03654 17503 3+ +742.70758 7140 6+ +743.89564 1859 2+ +744.42153 1504 4+ +744.88234 1840 1+ +745.22913 782 5+ +745.40636 2844 1+ +745.91059 3126 2+ +746.12795 92 +746.71909 247 +747.61193 88 +748.01362 122 +750.37002 94 +751.41918 107 +751.86658 1818 2+ +752.65796 94 +754.39376 539 2+ +758.36831 104 +759.88574 100 +760.30091 84 +760.86983 1362 2+ +767.41389 145 +773.43904 86 +774.39852 132 +774.84982 121 +775.38919 9052 1+ +781.37566 91 +782.35803 348 2+ +784.39807 94 +787.36657 93 +789.32901 190 +790.85978 97 +792.39692 166 +793.90793 1801 2+ +796.28307 212 +797.25145 84 +798.38085 122 +799.38378 426 2+ +801.31821 91 +801.90339 114 +802.42359 147 +802.92255 15579 2+ +805.50131 214 1+ +805.94539 112 +811.39548 87 +811.88225 417 2+ +813.39613 488 1+ +816.38893 270 +816.90875 150 +817.38469 576 1+ +821.41937 104 +822.04668 928 3+ +824.41314 87 +825.38857 817 2+ +829.39659 96 +829.84269 200 1+ +830.43747 861 +831.43164 1632 1+ +839.39575 191 1+ +847.45510 90 +848.45609 117 +849.42729 1993 1+ +858.44577 1495 2+ +860.38915 645 1+ +867.44125 7291 2+ +870.42178 141 +871.46666 571 1+ +871.90234 89 +876.39322 451 2+ +878.37925 2072 2+ +881.93675 118 +882.44680 269 1+ +882.90840 116 +884.48962 98 +885.42983 857 1+ +895.44148 115 +896.39596 98 +897.46150 109 +899.47692 92 +901.48406 325 1+ +903.45136 3218 1+ +908.92563 302 2+ +916.97569 1939 2+ +917.46158 1029 1+ +924.35595 83 +929.46465 93 +935.48109 106 +939.42540 112 +940.44591 84 +941.44235 86 +947.46364 84 +959.48647 467 1+ +962.49563 480 1+ +966.46724 93 +974.49318 3399 2+ +978.51696 173 +979.52985 100 +995.46483 113 +995.93771 105 +996.47135 92 +1020.57668 125 +1025.55424 140 +1028.94160 100 +1030.53525 152 +1031.52956 120 +1045.49881 344 1+ +1049.57477 128 +1066.51242 782 1+ +1069.50191 493 1+ +1077.51095 88 +1079.50871 127 +1124.59896 539 1+ +1137.50842 99 +1140.55963 1021 1+ +1158.61139 571 1+ +1281.52850 166 +1303.63566 271 1+ +1321.64611 140 +END IONS + +BEGIN IONS +TITLE= Cmpd 582, +MSn(590.6452), 63.2 min +PEPMASS=590.64518 208523 +CHARGE=3+ +159.07516 11278 1+ +169.11384 263 +170.04971 442 +173.11246 373 +175.10666 1007 +185.05168 560 +186.10854 272 +187.07915 1725 +188.07977 340 +201.11376 585 +215.10078 2408 1+ +217.07583 1194 +226.15452 423 +227.07621 769 +235.13355 324 +243.14532 20486 2+ +245.07733 6715 1+ +254.15181 406 +263.14226 950 2+ +270.12385 537 +271.65721 16451 2+ +281.11337 730 +283.14504 454 +288.14004 597 +289.16404 5403 1+ +298.12410 1150 +299.68191 1119 2+ +301.15349 645 +311.16224 275 +316.15057 3529 1+ +326.14677 250 +327.20151 608 +327.69674 286 +328.20254 239 +336.20683 904 +341.20051 4859 2+ +343.16505 243 +344.15117 2023 1+ +349.16630 338 +350.20516 4234 2+ +355.14794 249 +355.69345 279 +356.18668 13784 2+ +364.69830 25329 2+ +369.19212 278 +371.20867 302 +372.18863 238 +373.15854 270 +376.73774 578 +377.24643 390 +385.15615 410 +385.74330 379 +386.24277 620 +387.19072 1632 +388.22511 3145 2+ +389.23314 762 +390.73609 7186 2+ +396.22934 312 +398.22118 236 +399.22572 439 +399.74090 2203 2+ +411.20354 266 +411.70917 343 +413.15329 537 +414.23685 2937 1+ +420.21767 1109 +420.71812 576 +429.21978 3407 2+ +431.16214 1317 +432.16236 482 +439.21432 283 +439.70760 265 +444.23050 296 +445.20500 948 +446.21975 357 +448.24901 4341 2+ +457.25695 6224 2+ +461.27312 305 +462.25899 258 +467.26950 488 +468.25985 1296 +468.72544 876 +469.22925 633 +470.26575 799 +471.26597 328 +472.24739 259 +477.73071 1534 +478.23734 1058 +478.72278 319 +479.19611 249 +482.27858 260 +483.26720 368 +484.22414 388 +485.28336 59339 1+ +485.75974 320 +486.74178 4735 2+ +488.20096 1003 +489.21515 396 +497.25673 326 +498.24217 437 +498.77422 410 +499.31921 1473 +500.30209 890 +502.23998 355 +507.77969 877 +508.27629 712 +509.28933 275 +510.25140 302 +512.22526 310 +512.77764 1094 +513.26998 789 +515.25466 333 +516.23520 1358 +517.23719 434 +521.18863 412 +521.77961 7740 2+ +524.28879 573 +525.27725 2374 1+ +527.31860 11710 1+ +527.78134 713 +530.23677 719 +531.23398 316 +534.25659 256 +536.26832 1065 +536.77784 598 +537.26744 349 +538.25612 284 +539.29591 280 +541.62934 396 +541.78347 287 +541.96521 645 +542.30714 118146 1+ +542.78779 385 +551.27404 713 +552.26840 240 +553.31011 368 +554.27683 267 +555.30579 262 +556.28764 833 +556.79047 499 +557.28579 437 +558.27484 247 +565.27569 599 +566.27459 375 +569.29042 263 +570.34996 703 +571.29778 555 +571.73932 251 +572.27664 287 +572.78171 254 +575.78771 241 +576.27969 264 +576.77666 268 +577.79174 383 +578.64190 390 +578.78123 277 +578.97689 785 +579.30225 331 +580.32160 393 +581.29572 262 +582.80428 624 +583.28842 480 +583.70976 301 +584.23638 515 +584.64514 5081 3+ +584.78101 1313 +585.79369 404 +586.31092 667 +586.79024 774 +587.28812 1031 +587.79228 370 +588.28572 450 +589.29488 422 +589.69865 4558 1+ +590.21805 1408 +591.21780 1530 +591.79727 8758 2+ +594.31972 801 +594.78932 546 +595.29609 550 +596.31406 258 +597.30815 571 +598.35655 12047 1+ +600.82043 4995 2+ +605.80973 764 +606.31960 666 +606.81646 314 +607.31347 238 +613.31436 370 +614.30647 281 +614.81970 6689 2+ +620.32101 260 +620.82354 322 +621.32466 294 +622.31566 397 +626.39924 281 +629.32746 648 +629.82906 328 +630.31863 300 +631.27981 708 +632.28783 250 +634.32671 684 +634.81955 611 +635.31253 353 +638.33582 244 +643.33147 8650 2+ +652.36309 312 +654.36727 237 +655.37090 533 +656.34034 459 +657.33843 264 +666.33411 330 +668.35158 252 +671.40273 471 +672.41190 258 +678.36403 373 +681.39374 7233 1+ +692.34579 324 +699.40305 16735 1+ +711.36609 1235 1+ +726.31929 290 +728.38933 31818 1+ +739.40746 236 +754.44640 272 +770.46518 569 +771.43561 240 +775.44294 350 1+ +780.46490 3056 1+ +798.47452 12593 1+ +839.40935 875 +840.43044 582 +857.43229 5216 1+ +895.49075 647 1+ +913.50662 11105 1+ +929.48512 237 +954.44740 454 +955.45023 460 +972.47627 7910 1+ +1014.55894 299 +1024.53406 566 +1025.55066 510 +1042.55194 19121 1+ +1071.52968 275 +1156.58806 700 +1157.60402 539 +1158.56840 261 +1228.63212 755 1+ +1285.65567 692 1+ +END IONS + +BEGIN IONS +TITLE= Cmpd 72, +MSn(428.2391), 26.6 min +PEPMASS=428.23909 998365 +CHARGE=3+ +159.06232 5635 1+ +161.07525 1774 +171.06568 3923 1+ +173.11119 7054 1+ +175.10289 1261 +183.10287 4304 2+ +185.08708 939 +189.07783 5645 1+ +192.60777 1450 +193.10729 3602 2+ +197.14441 1228 +199.17417 133816 1+ +201.11663 11094 1+ +206.12293 826 +213.09252 831 +213.11574 471 4+ +214.11581 4508 +215.09783 7534 1+ +219.08306 1460 +221.11038 789 +222.12209 394 2+ +223.14635 1345 +224.10726 1556 +225.15311 1356 +227.17299 36108 1+ +229.12047 1613 +232.12574 1974 +235.13800 814 +242.12341 11292 2+ +243.12805 1431 +244.12805 1846 +244.64612 1099 +245.13347 596 2+ +246.63161 5719 2+ +248.13870 803 +249.11318 1645 +249.63518 778 2+ +251.14138 1095 +252.63563 3304 2+ +254.14973 6366 1+ +255.63872 20478 2+ +258.14593 1367 +260.13318 22170 1+ +264.66399 782 +266.14644 15009 1+ +269.16198 1990 +270.16118 2109 +272.16274 2219 +273.15970 961 +274.18250 1990 +275.17058 1048 +275.65918 1403 +276.14395 857 +277.66992 1885 +278.16116 5360 2+ +283.15720 878 +284.17008 39580 2+ +285.16536 7744 2+ +286.15361 1325 +287.16378 1332 2+ +288.15985 2511 3+ +289.15806 846 +290.15078 3933 2+ +293.13593 823 +294.14433 881 +295.13948 1469 +296.19241 5743 1+ +298.16971 5951 2+ +299.15574 27134 2+ +301.15498 2336 +302.16008 3457 2+ +303.14385 1245 +304.16888 906 +306.17564 1827 3+ +309.16906 791 +309.66575 990 +310.18230 1283 +311.14099 16286 1+ +314.19585 7031 1+ +315.66574 795 +319.16507 986 +322.67589 1742 +323.17570 1764 +327.19450 1350 +328.18666 2141 +329.15067 33623 1+ +329.71466 1050 +333.69156 1573 2+ +334.69578 1163 +335.18954 1038 +336.16998 1200 +337.19185 1174 +339.21320 807 +340.17153 2118 +341.18466 2560 +342.19072 842 +343.19601 1785 +343.70583 850 +345.20501 2464 +346.16717 1219 +346.69097 902 +347.16872 9370 2+ +348.16884 1608 +353.18480 1284 +355.20773 5283 +355.69804 10534 2+ +357.21169 1441 +358.16966 4492 2+ +359.18435 1451 +364.19075 13061 2+ +367.21304 4024 2+ +368.21715 1066 +371.20117 3787 2+ +372.20706 1497 +373.22464 26532 2+ +375.22001 1605 +377.19593 875 +378.20799 1413 +379.20999 1161 +380.18586 1392 +381.19930 1399 +381.86423 1279 +382.18487 4858 2+ +383.20667 2118 +384.21620 823 +385.20730 9193 1+ +387.54209 7008 +387.87218 13863 3+ +389.21509 9916 1+ +390.54576 1153 +390.71444 1291 +394.20730 1024 +395.20802 4806 2+ +396.22276 2190 +397.22842 2436 +398.20352 2294 +399.21473 19096 2+ +401.20648 921 +401.72280 948 +402.22260 865 +404.20910 808 +405.21391 817 +406.21042 2146 +407.20959 1167 +409.23785 1318 +410.22690 867 +411.24784 1171 +412.23674 1078 +413.22164 19687 1+ +413.55520 3426 1+ +413.89098 1822 +418.72343 5873 2+ +420.74065 1305 +421.24475 6072 2+ +421.57588 1260 +421.90896 921 +422.23882 8328 3+ +422.71060 1109 +423.21344 7472 +424.22181 13629 2+ +425.22421 4441 2+ +426.22980 1695 +427.23642 2055 +427.73085 1579 +428.24071 6120 +428.57039 17898 3+ +428.74129 1312 +429.77089 138330 2+ +431.73614 17680 2+ +433.23011 2256 +434.21067 1144 +436.25599 1339 +440.25616 882 +440.73386 29731 2+ +442.23619 20588 +443.23691 7192 1+ +445.72993 870 +446.23776 1003 +447.22624 819 +448.24147 958 +449.23497 830 +449.73957 96641 2+ +451.20749 13939 2+ +452.20821 4577 2+ +453.22313 1101 +454.26078 1685 +454.74090 1312 +455.23953 1390 +455.73090 972 +456.23451 999 +458.27236 1223 +458.75982 7271 2+ +460.24464 13219 1+ +466.25317 1728 +467.24531 4832 2+ +468.27305 3811 +469.24050 13848 1+ +474.24342 2321 +475.25299 986 +476.25248 14341 2+ +478.23668 1148 +480.25389 1413 +481.25431 1057 +483.23955 3159 1+ +485.25932 32345 2+ +487.27673 1908 +488.25366 1187 +489.25967 6369 1+ +492.25594 12798 1+ +496.26841 1247 +497.26121 1005 +497.75788 1885 +498.26309 4636 1+ +501.26151 1408 +501.75602 1325 +502.26121 2549 +502.75321 969 +503.26212 1011 +504.26398 12640 1+ +508.25504 886 +509.29280 1091 +510.27016 128761 1+ +510.76738 42296 2+ +514.25977 2427 +515.26401 1089 +516.25791 1194 +519.29037 2534 +519.76919 62259 2+ +522.28618 987 +526.27092 1023 +527.31443 2155 +528.30147 2456 +528.77449 170196 2+ +532.27949 5525 1+ +532.79730 865 +533.76579 1202 +536.28029 1631 +537.30140 15007 1+ +545.32013 2034 +546.29051 2224 +547.28567 10409 1+ +553.31138 1032 +555.31504 18492 1+ +561.28731 1271 +562.29409 838 +564.28335 2236 +565.29739 1125 +567.33288 4391 1+ +567.80730 903 +571.32071 1427 +572.31918 813 +573.32029 9749 1+ +576.31053 11036 2+ +578.30199 1945 +579.29427 20915 1+ +585.31570 33756 2+ +588.32861 1287 +589.30624 2313 +590.30081 7173 1+ +595.33214 7646 1+ +597.30421 181715 1+ +603.31288 661 1+ +615.32578 1060 +616.35227 2218 +617.35100 52434 1+ +622.35749 820 +623.31970 1521 +624.33566 1158 +629.33253 1383 +630.33052 1184 +632.35367 881 +639.34457 1103 +640.36049 835 +642.34670 938 +647.33548 1941 +648.33760 1727 +650.36853 1353 +651.31987 2152 +652.32280 969 +660.35647 1068 +666.37585 3998 1+ +668.39018 2204 +669.35281 1715 +685.39003 1602 +686.38600 1350 +689.33891 963 +690.36065 1267 +692.37602 2639 +693.33017 2585 1+ +710.38881 49024 1+ +715.33205 578 1+ +724.36936 902 +727.37423 1714 1+ +733.41880 1422 1+ +741.39506 284 1+ +745.44201 15507 1+ +752.36032 1512 +753.36071 823 +755.39352 939 +763.36247 837 1+ +770.37294 1049 +779.41338 5910 1+ +789.40876 481 1+ +797.42217 59705 1+ +841.48223 371 1+ +847.43634 604 1+ +862.46500 1543 1+ +880.46044 4106 1+ +898.47187 33851 1+ +903.40914 243 1+ +910.43294 1209 +951.49768 808 1+ +969.51137 5492 1+ +1020.52748 233 1+ +1038.53110 811 1+ +1056.54170 4080 1+ +END IONS + +BEGIN IONS +TITLE= Cmpd 875, +MSn(483.2538), 89.2 min +PEPMASS=483.25374 16982 +CHARGE=3+ +155.07949 167 +157.08688 317 +158.07506 316 +172.05681 496 +175.10342 4431 1+ +177.09597 624 +177.59012 138 2+ +183.10139 352 +184.09871 178 +185.14984 164 +197.11776 656 +199.10192 769 2+ +200.12300 1118 1+ +206.12910 586 +207.63892 219 +208.12306 166 +211.11270 188 +213.07963 472 +214.08866 149 +215.13682 2296 1+ +218.14016 1816 2+ +221.13227 1038 2+ +225.12638 600 +226.12661 296 +228.13285 1681 2+ +229.64619 367 +230.13192 176 +231.10540 1471 1+ +233.16646 383 +234.62563 197 2+ +239.14618 238 +240.13334 884 +241.08298 2615 1+ +243.13133 3786 2+ +244.13686 522 +246.14932 150 +248.13933 218 +249.12686 357 +250.15007 438 +252.15856 142 +257.14620 1076 2+ +258.12768 196 +259.09643 2839 1+ +261.16917 305 +265.16969 245 +268.12885 458 +270.16903 158 +271.14322 7957 1+ +273.65743 696 2+ +277.10932 330 +281.14644 188 +282.66121 991 2+ +284.83124 136 +285.15842 1491 1+ +288.20520 6472 1+ +294.18715 184 +296.18139 141 +299.15296 180 +303.66175 147 +304.13603 268 +306.11735 143 +308.17249 345 +309.17813 273 +311.08415 138 +312.17209 180 +312.64195 200 +313.14916 836 2+ +315.13905 138 +321.65998 1248 2+ +324.14301 143 +326.18039 374 +327.18884 178 +330.19531 534 2+ +337.16372 160 +338.19688 174 +339.20521 6683 2+ +342.20850 264 +344.19818 390 +345.20631 213 +346.16176 160 +351.18454 227 +352.13066 415 +353.14595 161 +354.17297 1741 1+ +354.66347 163 +356.22783 5252 1+ +359.65106 189 +363.20462 197 +366.21615 161 +366.94473 192 +367.04557 136 +367.20430 280 +368.18597 369 +369.15276 1776 1+ +370.93138 187 +371.23639 269 +372.18299 1815 2+ +373.19491 361 +375.20367 199 +377.17873 332 +377.66715 524 2+ +379.17773 206 +382.16325 1078 1+ +384.21929 6105 1+ +386.18354 1733 2+ +388.15443 1191 1+ +393.20545 272 +393.68394 142 +394.75327 224 +396.17138 170 +397.19657 1690 1+ +400.19525 974 1+ +403.70872 260 +409.25236 136 +411.21304 217 +414.19568 1682 1+ +418.24742 428 +419.23737 424 +420.23139 255 +421.24553 158 +425.16683 191 +429.23298 196 +430.18225 286 +433.21960 185 +433.71026 150 +434.58820 135 +435.27304 26795 1+ +436.11017 332 +440.23589 168 +441.25727 644 1+ +442.72522 255 2+ +443.78326 141 +447.17711 147 +448.17449 167 +450.23322 1185 2+ +451.21132 346 +452.14985 152 +452.29266 210 +453.22809 200 +454.20605 209 +455.25843 656 1+ +459.24611 1248 2+ +463.27061 284 +464.26725 145 +464.79005 139 +465.20127 402 +466.23053 228 +467.21115 346 +468.24398 2414 1+ +471.23303 135 +473.31905 262 +474.22894 250 +477.23109 182 +478.22429 414 +479.24797 251 +480.20943 240 +481.23164 308 +481.65213 222 +482.27673 438 +483.23271 2297 1+ +483.77864 386 +485.25538 3375 1+ +485.66150 259 +485.85535 222 +486.64383 255 +486.81258 176 +488.78208 153 +489.77086 153 +490.18935 149 +493.21540 144 +494.22453 184 +495.26087 1375 +496.24246 3301 1+ +501.22214 1512 1+ +505.75130 157 +507.25890 153 +508.21492 597 +510.27498 171 +511.21342 542 +512.21360 389 +513.26817 5644 1+ +514.76114 139 +522.27511 194 +525.23056 334 +526.22951 1141 1+ +529.25074 380 +530.23686 144 +534.31627 161 +543.23519 1235 1+ +546.30758 6693 1+ +554.25370 149 +561.26285 185 +562.26069 221 +564.31515 44659 1+ +564.75055 135 +565.70261 158 +571.25361 180 +574.31008 215 +578.32863 138 +579.28334 479 +580.29181 321 +581.29397 263 +583.28734 142 +584.29412 133 +594.30031 260 +597.29754 1354 1+ +600.30764 233 +601.29748 139 +606.31193 163 +607.27124 514 +608.27928 260 +612.27070 164 +613.24908 140 +614.30743 1238 1+ +623.28131 180 +624.31148 1033 +625.29105 3067 1+ +637.23271 179 +638.28600 245 +639.30603 213 +640.26960 227 +641.29423 236 +642.31268 4307 1+ +648.35471 163 +654.27805 373 +655.26516 588 +656.26166 156 +657.30167 362 +658.27896 265 +659.38334 1372 1+ +664.87804 173 +667.34365 145 +672.29579 1330 1+ +677.40315 15632 1+ +682.39027 134 +687.40092 162 +708.33908 259 +709.32292 265 +710.40005 145 +718.37144 211 +725.34852 226 +726.33687 637 +727.36245 218 +735.33275 187 +736.33300 1115 1+ +740.36282 163 +743.35869 1134 1+ +753.34184 1509 +754.32703 5220 1+ +768.36125 214 +770.43124 281 +771.35980 7912 1+ +785.37036 454 +788.43502 1596 1+ +806.44637 3764 1+ +848.39827 146 +856.45870 230 +866.46417 185 +867.41631 403 +868.42968 324 +884.44316 1130 1+ +899.45917 388 1+ +917.48494 462 1+ +935.48451 1273 1+ +1013.45897 151 +1047.52379 136 +1064.55252 193 +1065.51811 223 +END IONS + +BEGIN IONS +TITLE= Cmpd 207, +MSn(785.9179), 35.7 min +PEPMASS=785.91791 103759 +CHARGE=2+ +168.05094 846 +186.06702 3315 1+ +200.13280 1616 1+ +204.08177 9197 1+ +228.12926 2310 1+ +242.14767 176 +243.14199 216 +248.07130 222 +249.16146 263 +260.19112 1185 1+ +263.13345 229 +277.15209 139 +303.13061 167 +313.22642 489 +314.23651 137 +341.22289 3046 1+ +357.19189 386 +364.16370 1084 1+ +366.14662 2402 1+ +375.21190 144 +391.20707 159 +402.23773 337 +403.17219 207 +407.17527 334 +408.23101 145 +416.22818 371 +427.25843 258 +427.75239 140 +444.22073 193 +445.22144 158 +446.25750 1391 1+ +454.30766 803 +455.30621 262 +459.19230 240 +460.19626 319 +471.23733 152 +473.20061 147 +474.21970 130 +485.30693 793 +486.30083 226 +487.25595 126 +488.26706 362 +489.26016 167 +491.25650 185 +508.23735 424 +509.23373 164 +515.29074 287 +515.72025 1979 +516.22453 1257 +516.71930 4907 2+ +519.24442 144 +525.24603 172 +527.28073 274 +527.69691 259 +528.21625 162 +528.70633 187 +529.23967 173 +533.27623 187 +534.26933 187 +534.70604 166 +535.69639 151 +539.30626 462 +540.28703 210 +541.30146 140 +542.29249 151 +542.69324 183 +543.27533 183 +543.66892 189 +544.22596 752 +544.73614 564 +545.23236 867 +545.72746 495 +546.23172 339 +551.28867 179 +552.28315 151 +552.83226 141 +556.23017 160 +557.24148 212 +558.30390 186 +559.28375 285 +560.30217 415 +561.28925 897 +562.28872 288 +563.20123 195 +564.23065 176 +569.24360 307 +569.33229 327 +570.30881 192 +577.25345 143 +583.30708 183 +584.29094 138 +590.28869 132 +590.82281 174 +591.31871 234 +607.29493 145 +615.83496 351 +616.31880 640 +616.82671 381 +617.32017 188 +619.30235 137 +620.33443 134 +623.31968 211 +632.29400 218 +638.31041 151 +640.36116 295 +641.34644 179 +642.32819 174 +646.28503 128 +648.29188 174 +649.28936 171 +654.33102 275 +654.83147 131 +655.31711 133 +656.33441 185 +656.82885 211 +657.32834 179 +660.33375 131 +661.30604 173 +663.83857 154 +664.34775 165 +664.84740 183 +666.30888 141 +669.32101 142 +671.34832 142 +672.36385 999 +672.85969 2874 2+ +679.85625 143 +685.39706 160 +686.35236 129 +689.35615 303 +690.33128 396 +691.33750 223 +694.86291 131 +697.31596 156 +703.28298 134 +705.35313 155 +706.78811 150 +720.32112 129 +728.91280 165 +729.39424 351 +729.89165 205 +731.36743 374 +731.87715 194 +732.38136 183 +733.40566 190 +733.90751 247 +734.37980 301 +734.87659 221 +739.34746 147 +742.32875 226 +743.32439 212 +754.39992 183 +760.35838 219 +761.38280 131 +766.36918 152 +767.35346 219 +768.33131 170 +768.87453 219 +769.38318 289 +770.38507 126 +771.38019 170 +772.38888 132 +773.36652 128 +774.35926 128 +775.36036 145 +776.90718 4392 2+ +781.40646 250 +781.90517 275 +782.39808 537 +782.89912 374 +783.39609 649 +783.89687 2111 2+ +785.38190 2317 +785.92749 130631 2+ +788.40788 7141 2+ +788.71033 270 +789.74498 147 +791.37911 289 +791.46262 2779 1+ +791.90028 199 +805.32403 184 +806.35096 177 +817.42144 169 +818.43597 230 +853.47872 239 +854.48418 143 +922.02338 370 +922.53182 399 +923.01823 235 +923.51462 136 +931.48193 200 +932.47962 296 +1002.54104 204 +1003.51895 353 +1004.52692 168 +1011.52596 185 +1023.54982 536 +1024.07753 413 +1024.55582 229 +1025.06258 137 +1030.43772 227 +1031.45235 164 +1032.43133 448 1+ +1087.46268 204 +1088.45429 131 +1089.45738 238 +1090.44533 152 +1117.56496 312 +1118.54981 464 +1119.55553 234 +1125.09851 229 +1125.60116 254 +1126.09599 167 +1126.59405 281 +1230.65661 189 +1231.64088 314 +1232.67258 212 +END IONS + +BEGIN IONS +TITLE= Cmpd 1198, +MSn(1139.0413), 115.6 min +PEPMASS=1139.04127 35714 +CHARGE=2+ +186.06697 101 +204.08122 658 1+ +218.15805 107 +243.13278 49 +244.14801 53 +246.22237 54 +251.14872 164 1+ +274.09103 57 +321.15376 58 +325.11619 49 +333.18005 293 1+ +339.22438 51 +349.23383 60 +350.19890 79 +357.25298 112 +361.18195 67 +363.21490 51 +366.15222 525 +386.22623 51 +403.21231 77 +407.16634 198 +411.21791 52 +414.21908 132 1+ +422.91091 53 +428.18724 63 +450.19182 55 +455.22002 60 +458.21991 58 +459.25228 57 +462.23993 134 1+ +464.22820 304 1+ +470.31991 74 +476.29331 53 +480.28262 83 +482.22868 52 +485.25041 65 +489.25799 153 1+ +492.24929 87 +506.26005 61 +516.27349 63 +517.29339 65 +519.28106 74 +527.24775 64 +528.21011 167 +530.22998 65 +531.27603 67 +533.26067 72 +536.28554 64 +538.26136 61 +546.29327 53 +547.27119 114 +556.27785 68 +558.27866 57 +567.32504 85 +569.31436 82 +573.33909 50 +575.29770 52 +577.31281 295 1+ +584.36969 64 +584.85450 50 +586.38917 58 +588.21636 74 +591.28306 52 +594.35884 56 +596.29058 131 1+ +601.34493 105 +603.76938 49 +608.32113 70 +610.30278 208 1+ +613.28983 84 +634.26092 57 +639.31798 76 +642.32708 127 +645.27320 61 +645.69784 58 +647.30985 51 +648.27876 66 +648.89845 53 +649.26542 88 +651.86457 99 +657.51323 54 +662.35531 61 +662.65258 67 +663.38722 68 +665.34001 63 +669.36545 72 +680.88636 56 +684.39273 58 +688.39727 74 +689.31390 85 +690.25527 54 +691.34634 66 +692.26103 50 +697.82582 63 +705.45498 56 +708.32745 431 1+ +715.86714 95 +720.86810 51 +723.31208 61 +723.81323 52 +724.33712 69 +725.38017 243 1+ +729.37254 67 +730.37981 58 +736.31255 60 +737.29632 56 +739.33837 151 +741.40356 53 +746.32342 52 +748.32907 55 +749.38571 55 +750.81507 50 +752.30818 66 +769.41580 69 +770.49326 53 +771.45780 138 1+ +784.46852 80 +787.39974 136 +788.88140 51 +791.37784 55 +794.33014 78 +797.91877 70 +804.41933 74 +807.92282 62 +812.49865 51 +817.93752 57 +818.33864 175 1+ +821.08182 51 +827.45839 220 1+ +829.42781 83 +829.99761 73 +831.45037 69 +832.37338 177 1+ +836.41444 153 1+ +839.99869 73 +849.84689 60 +850.43848 65 +851.77661 50 +853.46598 59 +874.71994 57 +879.45280 56 +882.78317 59 +883.12336 150 1+ +883.75565 64 +887.13603 74 +891.15961 62 +893.89203 66 +898.52515 53 +901.43356 83 +903.55364 53 +913.47898 52 +916.73700 49 +925.41887 53 +926.46277 58 +936.32494 51 +939.92914 51 +949.49739 82 +951.49325 81 +956.40132 57 +957.45010 98 +962.24731 54 +973.06172 53 +975.48281 61 +977.52036 53 +979.62809 64 +989.48089 54 +996.01011 66 +1000.55753 81 +1002.86138 59 +1003.50586 68 +1014.47728 51 +1018.53806 49 +1019.55891 54 +1024.48755 51 +1032.55672 98 +1047.47530 52 +1050.46109 52 +1050.77269 60 +1052.83591 57 +1054.49573 51 +1056.58009 51 +1060.22130 57 +1063.04664 60 +1065.98145 64 +1066.98258 79 +1067.45511 69 +1070.35707 64 +1070.52062 56 +1073.59406 92 +1078.54663 197 1+ +1078.96389 57 +1080.85322 49 +1085.51386 64 +1088.57092 61 +1093.26795 101 +1093.70242 60 +1101.69695 57 +1110.27813 89 +1111.57026 50 +1113.53491 76 +1116.30722 76 +1116.54939 54 +1119.72494 58 +1128.58448 53 +1130.57950 83 +1133.48916 52 +1133.72142 298 3+ +1135.36036 127 +1135.59531 406 3+ +1137.29030 918 3+ +1139.05306 12081 2+ +1142.39291 447 3+ +1143.59063 65 +1144.28433 213 3+ +1144.55008 243 2+ +1146.67923 614 2+ +1146.92036 64 +1164.81650 59 +1199.56811 71 +1208.58517 49 +1211.65642 56 +1241.74299 63 +1248.64072 54 +1314.55958 53 +1325.53523 50 +1339.03334 52 +1395.84822 50 +END IONS + +BEGIN IONS +TITLE= Cmpd 39, +MSn(594.3056), 25.0 min +PEPMASS=594.30561 305807 +CHARGE=2+ +155.07260 370 +157.08131 359 +172.09849 1425 +173.11568 34216 1+ +175.10675 6062 1+ +182.08264 563 +183.07162 2004 1+ +187.12601 617 +199.09747 635 +200.09853 3198 +201.11542 21273 1+ +207.10960 419 +214.13234 479 +215.12585 750 +216.11441 475 +217.09836 406 +218.14316 2816 1+ +225.11889 479 +226.11063 2668 1+ +228.12474 700 +230.13364 454 +235.13190 514 +237.11938 534 +240.12798 791 +242.14698 3071 1+ +244.12150 5264 1+ +246.18023 948 +258.13947 697 +262.13190 401 +263.09532 1396 1+ +264.14388 303 2+ +265.12332 513 +270.12648 620 +270.15613 370 +271.16114 500 +284.14457 987 +285.14238 466 +288.20409 7748 1+ +294.15118 647 +296.16556 479 +297.14640 359 +298.18553 568 +301.18120 1275 2+ +302.17831 689 +303.20276 380 +311.16679 6143 1+ +315.13200 363 +316.15466 362 +327.16877 565 +329.18526 23732 1+ +330.68109 480 +337.16397 383 +339.20229 2271 1+ +341.18047 2266 2+ +342.18337 594 +343.68311 393 +344.17552 380 +345.18526 470 +355.18522 1281 2+ +357.20500 714 +359.19150 600 +360.18753 360 +363.14064 508 +363.26046 355 +365.19022 353 +368.67940 457 +372.19016 828 +373.17609 440 +377.18022 1788 2+ +381.15949 724 +382.20081 1059 +383.20685 1355 2+ +384.22315 369 +385.68938 2214 2+ +394.70134 2607 2+ +398.18489 659 +399.22256 959 +400.21637 5683 2+ +401.21611 2452 1+ +404.20953 672 +409.18611 518 +413.19654 729 +414.21862 447 +416.25743 12901 1+ +417.73347 348 +418.72812 474 +421.71371 1288 2+ +423.20185 364 +425.21557 922 +426.20436 1609 2+ +427.17854 590 +430.24063 718 +431.22210 464 +436.21111 350 +440.23661 1298 2+ +442.22951 657 +443.20590 665 +444.18576 565 +445.20705 581 +446.19154 383 +447.22207 362 +448.20763 441 +450.71396 393 +452.22415 421 +453.21480 384 +454.22561 432 +455.22439 383 +456.20716 400 +457.24598 444 +458.24891 1149 2+ +459.23277 613 +459.71180 789 +460.22859 378 +462.24950 380 +463.22934 402 +464.23731 430 +465.21664 353 +466.20663 657 +467.22883 370 +467.72048 358 +468.21687 3905 2+ +470.22986 512 +471.23230 428 +472.22468 599 +474.76332 2763 2+ +476.23076 15326 2+ +479.72812 387 +480.23730 521 +483.20727 631 +484.26505 2164 2+ +485.24504 96050 2+ +488.24202 5298 2+ +491.24359 543 +492.20198 406 +493.23262 606 +494.25107 36643 2+ +497.24317 390 +499.23986 646 +500.26657 516 +501.25474 941 +502.24559 502 +503.25559 527 +503.76630 539 +504.25425 646 +505.24740 452 +506.26772 584 +507.27004 487 +507.78313 454 +508.26819 397 +508.74891 486 +509.25266 6870 1+ +509.76626 2770 2+ +512.75556 499 +518.27365 4981 2+ +520.24517 757 +520.75119 403 +521.25528 737 +522.27197 482 +523.26037 364 +524.24324 371 +524.77877 368 +525.26031 437 +526.24910 396 +527.28049 3247 1+ +528.77335 422 +529.26629 4818 1+ +529.77100 372 +533.26445 2874 1+ +533.77631 691 +537.22154 763 +537.78046 2397 2+ +539.23420 542 +540.26810 440 +541.25115 499 +541.80892 392 +542.27525 4089 2+ +545.30145 16233 1+ +546.78991 7408 2+ +550.26461 417 +550.78809 4975 2+ +554.26389 687 +555.24201 5767 2+ +557.26358 563 +559.28509 575 +560.28295 539 +562.26627 660 +563.28366 747 +564.24960 438 +565.25716 589 +566.27302 489 +567.27094 545 +567.79343 536 +568.28013 837 +568.76860 372 +569.26537 462 +571.30038 6646 1+ +571.78325 382 +572.80705 364 +575.28924 790 +576.30239 881 +576.79594 982 +577.29036 3889 2+ +580.27482 424 +581.26732 397 +582.27981 471 +583.26186 504 +584.27539 459 +584.74780 358 +585.30195 2428 +585.79709 7112 2+ +587.29528 6747 1+ +587.80999 2661 1+ +591.80433 499 +592.31834 4893 1+ +592.81370 6251 2+ +593.80916 9898 1+ +594.31137 13305 1+ +594.81066 14243 2+ +596.32230 8965 +596.82180 5149 +597.33559 21633 2+ +600.31403 494 +601.35513 389 1+ +603.30872 567 +609.26881 367 +610.23976 460 +617.30320 451 +618.29392 415 +622.32074 552 +624.32035 354 +625.28949 985 +626.28892 739 +627.28680 413 +641.33462 520 +642.32238 4530 1+ +657.34846 570 +659.34988 31888 1+ +666.25121 809 +667.29244 419 +667.84246 483 +668.27956 422 +670.32403 617 +671.32880 464 +681.35367 848 1+ +683.27203 742 +684.28772 650 +685.31676 549 +689.32627 2191 1+ +701.31755 378 +703.37516 365 +709.36316 958 1+ +723.38692 772 +724.39818 416 +734.37650 8195 1+ +750.35647 355 +753.35317 2157 1+ +765.40643 479 1+ +770.37148 6038 1+ +788.39540 34576 1+ +796.35739 634 +797.36294 435 +798.38391 358 +799.42547 1847 1+ +817.42175 669 +824.38901 518 +835.43523 13389 1+ +841.41210 1003 +842.42014 2703 1+ +851.40145 1417 1+ +859.43440 63497 1+ +870.41049 371 +879.46594 221 1+ +915.49055 298 1+ +924.47921 507 +935.42647 228 1+ +946.46625 410 +948.51936 1656 1+ +951.45425 1416 1+ +967.52282 164 1+ +969.48201 1088 +970.46650 9289 1+ +987.49487 22927 1+ +1035.54003 1431 1+ +1074.55364 253 1+ +1092.57254 1966 1+ +END IONS + +BEGIN IONS +TITLE= Cmpd 758, +MSn(847.7508), 76.8 min +PEPMASS=847.75082 94230 +CHARGE=3+ +159.09700 313 1+ +168.05036 130 +175.11292 112 +186.06662 935 +187.09653 1114 1+ +197.12168 91 +201.11125 240 +204.08160 3057 1+ +215.13024 392 +232.13991 1328 1+ +246.17938 227 +255.16823 227 +263.13894 185 +296.19250 90 +297.12633 71 +300.19229 2350 1+ +310.21264 974 1+ +314.21365 224 +315.14770 80 +319.17335 2255 1+ +325.18779 133 +328.22266 965 1+ +342.21243 91 +344.19066 657 1+ +349.14624 95 +351.21417 114 +357.16829 115 +358.15543 97 +359.23911 130 +364.19151 160 +366.15217 1263 2+ +367.13845 219 1+ +369.21394 1509 1+ +375.67188 362 2+ +387.22763 1953 1+ +399.29555 728 1+ +402.18285 78 +406.20943 2494 1+ +414.19179 118 +415.17863 120 +416.22978 107 +426.23826 182 +427.29482 2847 1+ +432.21888 1717 2+ +434.23685 81 +434.75693 67 +435.20819 85 +442.20645 73 +443.24244 97 +444.22861 77 +446.20748 73 +448.23347 161 +454.28599 344 1+ +458.23986 417 1+ +464.28256 823 1+ +469.77846 101 +471.26512 84 +472.31577 486 1+ +473.73008 317 +474.23425 417 2+ +480.25433 73 +482.27211 9386 2+ +485.32957 101 +486.25590 140 +489.23850 97 +492.25228 109 +500.30755 2672 1+ +504.21249 68 +507.25349 2280 1+ +519.24954 326 1+ +523.27116 395 2+ +524.32794 106 +525.35137 92 +526.80330 98 +527.27050 67 +529.35382 92 +530.23570 69 +531.23850 205 +532.27728 2789 2+ +537.27465 119 +539.31987 465 1+ +541.36294 527 1+ +545.26367 85 +549.27183 128 +550.27860 76 +555.30452 344 1+ +556.78393 137 +557.31677 1203 1+ +564.00416 68 +565.26602 401 2+ +573.28062 122 +575.29053 71 +577.29658 93 +585.28402 103 +594.28260 69 +594.80866 69 +595.27238 84 +599.34339 101 +601.32277 115 +602.80047 621 2+ +603.29456 807 1+ +604.79053 250 1+ +608.31844 80 +610.37484 392 2+ +612.26434 134 +613.80855 2640 2+ +621.29772 5499 1+ +628.31125 193 +628.84966 138 +630.27465 588 1+ +631.88057 5488 2+ +634.35540 100 +635.29617 94 +636.29789 138 +637.42391 365 1+ +639.83194 115 +640.84503 70 +641.84547 90 +642.31087 86 +643.32002 69 +644.31133 244 1+ +646.31028 126 +646.80552 330 2+ +648.34999 85 +650.36038 370 1+ +654.34574 112 +654.83937 104 +655.32208 68 +657.29872 101 +658.33118 1076 2+ +660.32718 88 +662.34618 122 +663.38129 76 +664.31574 599 1+ +666.84230 73 +668.36338 1162 1+ +672.31618 86 +676.25834 72 +677.83527 671 2+ +681.41010 339 +681.88693 905 2+ +686.37152 2234 1+ +687.60618 80 +690.31780 112 +694.27009 128 +695.29962 89 +696.33429 359 1+ +696.83865 81 +697.84470 255 +698.35048 350 1+ +702.36560 90 +703.37424 71 +705.31784 132 +706.35475 1492 2+ +709.40120 93 +709.87731 68 +710.43867 73 +712.87794 78 +716.34554 105 +717.36261 94 +721.86630 74 +722.33308 92 +724.91384 73 +725.86827 530 2+ +728.37847 138 +730.35050 496 2+ +731.29707 403 1+ +733.33993 586 1+ +735.85783 71 +736.34992 90 +737.88008 640 2+ +739.86173 3795 2+ +742.36274 308 3+ +744.34195 100 +746.37400 83 +746.83644 89 +747.35764 117 +748.36387 287 1+ +750.34270 7695 1+ +755.39332 71 +756.99518 68 +757.44801 71 +758.38195 104 +761.37260 76 +762.33091 99 +765.34277 356 1+ +767.42703 758 1+ +770.37279 691 2+ +773.39050 95 +774.37081 80 +775.32015 104 +775.89700 126 +776.35399 96 +777.34084 67 +779.57250 86 +779.73079 643 3+ +780.90649 86 +781.39570 191 +783.37114 77 +784.40199 91 +785.44258 2029 1+ +786.03245 121 +788.90739 97 +789.39855 4476 2+ +793.36616 766 1+ +794.91777 116 +798.39652 129 +800.40499 84 +803.40058 77 +804.36672 78 +805.37900 429 2+ +809.10307 70 +810.41397 102 +812.44384 80 +814.38455 1393 2+ +816.06405 182 +816.36349 589 1+ +817.89564 87 +821.39154 104 +822.41111 92 +823.02182 889 2+ +826.41311 83 +827.40720 309 1+ +828.92521 67 +830.40290 89 +830.91194 1256 2+ +835.49959 880 2+ +836.75294 93 +838.33842 76 +839.92157 2035 2+ +841.20991 126 +841.42113 3356 3+ +843.94609 400 +844.15898 159 +844.45825 576 +845.02468 18134 2+ +846.92646 6004 2+ +847.08020 5094 3+ +849.91905 602 2+ +850.67552 110 +850.89755 1002 2+ +851.05678 129 +853.02850 97 +853.45078 873 3+ +860.38742 76 +861.41004 96 +863.43049 2918 1+ +867.45822 129 +868.48837 114 +869.45627 71 +869.92364 138 +870.44458 121 +878.91499 1345 2+ +883.45853 72 +887.45666 2447 2+ +890.42162 81 +892.40330 478 1+ +896.47105 412 1+ +896.95962 75 +905.43132 88 +914.49110 1124 1+ +919.47847 113 +919.90997 67 +920.46022 104 +928.45381 848 2+ +938.57093 562 1+ +946.44946 153 +947.46122 339 1+ +960.97469 610 2+ +964.47770 5093 1+ +975.49563 76 +979.44171 182 +981.42885 66 +983.52455 76 +990.53923 91 +992.95832 90 +993.45691 133 +994.41994 77 +1001.51410 309 1+ +1007.46911 84 +1012.47488 591 2+ +1018.49498 81 +1021.48017 1800 2+ +1046.52402 81 +1052.62088 101 +1053.61564 97 +1063.54729 1236 1+ +1068.59293 70 +1069.01146 133 +1069.53658 107 +1070.04856 92 +1078.02585 102 +1078.48073 303 +1079.49522 99 +1104.06121 72 +1112.53879 456 2+ +1121.56090 519 2+ +1129.52476 406 1+ +1161.48401 68 +1179.56448 81 +1226.62336 174 +1227.64652 133 +1262.75386 678 1+ +1315.65509 379 1+ +1478.66696 86 +1578.82302 81 +END IONS + +BEGIN IONS +TITLE= Cmpd 871, +MSn(724.3762), 88.9 min +PEPMASS=724.37624 328342 +CHARGE=2+ +157.08314 305 +172.05889 494 +175.10619 2202 1+ +183.10668 243 +200.12971 2149 1+ +215.12797 128 +225.15331 112 +226.10339 135 +228.13063 2059 1+ +240.12603 445 1+ +243.13826 1113 1+ +253.12391 131 +257.15957 494 1+ +259.09490 138 +262.10277 89 +268.13786 164 +271.14039 16948 1+ +285.15511 1470 1+ +288.20588 3023 1+ +295.13308 206 +312.14245 101 +313.15998 213 +314.67763 108 +322.15223 94 +323.16279 124 +325.68298 79 +327.19691 83 +329.16807 93 +331.18154 86 +337.16563 187 +339.19584 1174 1+ +351.16836 147 +355.16626 315 +356.22896 8508 1+ +366.21371 124 +367.20551 251 +368.20766 194 +369.17810 626 1+ +372.18512 247 +373.19632 88 +375.22965 110 +382.17280 580 1+ +384.22489 6433 1+ +388.13366 199 +392.19258 90 +396.19026 129 +397.17563 1214 1+ +400.18685 592 1+ +405.20037 95 +414.20692 1714 1+ +422.18301 106 +424.19587 86 +425.15920 107 +435.27417 8198 1+ +440.25540 167 +441.21234 83 +442.20086 137 +443.25607 100 +448.21454 84 +449.19964 101 +450.23086 1495 1+ +456.23658 77 +457.20935 116 +458.23316 122 +467.24851 279 +468.24218 2714 1+ +472.26093 125 +474.25025 104 +476.24304 80 +477.24110 118 +478.23598 905 1+ +483.22357 158 +484.20539 100 +485.26381 2742 1+ +489.17415 76 +493.24394 81 +495.25827 1157 +496.24377 4159 1+ +501.22254 271 +502.21656 196 +503.29529 133 +504.24928 77 +508.23306 145 +509.21350 99 +511.20965 126 +512.18999 124 +513.26849 6118 1+ +518.27187 80 +523.76861 447 2+ +525.21847 175 +526.21456 749 1+ +529.23866 178 +530.25359 150 +532.78003 110 +533.25695 121 +534.26026 91 +541.26304 83 +542.79647 95 +543.24729 670 1+ +545.30455 100 +546.31010 277 +546.78088 79 +547.30481 130 +551.29435 82 +552.25418 93 +553.32840 94 +562.26074 90 +563.22806 82 +564.31560 9723 1+ +571.27726 140 +571.82007 89 +572.29592 120 +573.25866 101 +574.30467 108 +579.27744 255 +580.28677 997 2+ +582.28546 111 +585.32528 91 +586.29071 117 +589.31427 2223 2+ +593.29327 100 +594.29389 190 +595.28461 86 +596.28177 208 +597.28436 329 +598.28197 207 +599.27435 174 +600.27368 93 +602.33977 98 +606.28067 100 +607.28286 289 +608.28034 123 +609.27849 135 +612.27743 149 +614.29436 1053 1+ +620.29377 86 +620.77711 78 +624.29938 576 +625.28976 1731 1+ +628.32618 259 +628.86183 97 +629.31868 198 +629.83228 144 +630.26173 99 +633.29090 78 +637.31987 1295 2+ +640.31202 80 +642.31231 2488 1+ +642.84105 86 +646.33133 3873 2+ +650.37071 602 1+ +651.83272 91 +653.27394 116 +655.26276 496 1+ +657.32835 290 +657.81171 246 +658.32482 133 +659.29234 110 +660.30067 112 +665.82264 256 +666.32692 686 2+ +671.31385 120 +672.27559 337 +673.29324 185 +673.87329 85 +674.29682 101 +674.84841 1792 2+ +677.39909 7208 1+ +688.38949 106 +689.37074 88 +693.32010 123 +694.31392 111 +697.85252 105 +698.35525 222 +701.36334 140 +701.88413 91 +702.32190 123 +705.39132 116 +705.85032 108 +706.35729 1394 2+ +710.35737 87 +712.33750 105 +713.29571 84 +715.36965 11248 2+ +720.86067 81 +721.40555 157 +721.94921 115 +723.22442 119 +723.38924 201 +723.69699 153 +723.84124 88 +724.38216 40703 2+ +725.65558 122 +727.37398 284 +727.87047 190 +728.35316 221 +728.86836 81 +729.37819 244 +736.32899 250 +738.38350 112 +739.33298 84 +743.36555 297 +744.33875 154 +750.30669 101 +751.35070 95 +753.33584 173 +754.33911 1488 1+ +762.34613 82 +764.37931 88 +765.40329 87 +768.38075 164 +769.35582 132 +771.35662 1502 1+ +785.36579 243 +786.38534 114 +788.42372 279 +789.43438 123 +800.34898 84 +806.44517 7862 1+ +816.41566 93 +839.41244 199 +840.38992 83 +849.44197 110 +856.45505 163 +857.41577 153 +866.42923 155 +867.42866 800 1+ +884.45353 812 1+ +898.39476 108 +899.41502 80 +914.44725 131 +917.47822 863 1+ +935.48960 11936 1+ +968.47765 85 +978.46886 84 +996.46876 199 +997.45259 125 +1013.48970 904 1+ +1046.52995 919 1+ +1062.57318 81 +1063.50997 88 +1064.53502 10520 1+ +1074.52569 319 +1075.53327 99 +1076.50429 81 +1143.57033 83 +1159.56625 414 1+ +1175.57101 81 +1177.62127 1761 1+ +1187.59795 111 +1188.63859 112 +1273.60337 112 +1274.67063 115 +1291.67111 166 +1292.73473 135 +1348.68955 562 1+ +END IONS + +BEGIN IONS +TITLE= Cmpd 752, +MSn(697.6842), 76.3 min +PEPMASS=697.68418 239817 +CHARGE=3+ +172.06169 105 +173.11520 1101 1+ +183.10086 280 +186.07803 106 +187.13299 256 +197.12054 132 +199.17335 4051 1+ +201.11523 3105 1+ +215.13440 475 +217.09140 191 +226.11987 99 +227.17252 3854 1+ +229.12171 442 +233.13677 99 +234.12212 1875 1+ +237.12252 139 +243.11570 310 1+ +245.09338 254 1+ +246.15997 132 +247.08480 86 +249.14457 125 +260.19489 397 1+ +262.12043 2026 1+ +267.13338 212 +268.19185 255 1+ +274.12231 110 +277.13775 94 +278.14844 172 +283.15571 556 1+ +286.20727 87 +287.14367 599 1+ +291.14205 1198 1+ +294.07460 93 +296.19623 4218 1+ +302.11752 208 +302.16947 691 1+ +310.19147 85 +311.16395 108 +312.14714 109 +313.16938 94 +314.20294 1088 1+ +315.17812 88 +319.14507 2754 1+ +323.17977 146 +328.18794 337 1+ +330.15620 157 +334.69283 424 2+ +340.22605 1166 1+ +345.15302 78 +346.17957 89 +347.20543 431 1+ +348.15914 110 +354.18512 83 +356.18819 463 1+ +358.17446 657 1+ +361.19613 85 +362.19439 314 1+ +366.17447 88 +367.19188 353 1+ +370.24472 83 +371.23432 101 +374.23057 102 +375.20936 1645 1+ +380.22444 165 +381.19781 111 +385.20658 544 1+ +387.25476 357 1+ +392.21020 483 2+ +394.18230 150 +397.24643 735 1+ +400.20911 146 +403.21642 270 1+ +407.25870 119 +410.21531 144 +414.21501 130 +415.19418 381 1+ +415.25622 2132 1+ +418.24238 751 1+ +422.18731 116 +423.20286 89 +424.23044 112 +425.22979 155 +430.21362 130 +431.22714 130 +432.22785 1663 1+ +440.20064 133 +441.23664 172 +442.22103 111 +444.27636 143 +451.24752 152 +452.27025 119 +453.26925 79 +454.21886 94 +455.28399 457 1+ +456.73248 866 2+ +457.23481 1265 1+ +462.27246 203 +462.76966 287 2+ +464.21202 86 +465.28817 438 2+ +468.23532 121 +469.27660 344 1+ +471.24957 706 1+ +474.24830 139 +476.25109 1060 1+ +479.24119 166 +480.26245 1516 1+ +487.32391 212 +488.28049 556 1+ +491.26747 171 +492.24918 110 +495.22374 140 +497.24480 122 +498.28516 1789 1+ +503.26391 142 +504.26959 121 +505.27628 130 +506.22912 80 +509.24892 144 +510.25669 103 +511.26708 408 2+ +513.28990 1312 2+ +515.26296 264 +516.28051 1560 1+ +522.25070 106 +523.26143 82 +525.90001 109 +526.28662 107 +527.26697 101 +527.79569 256 +528.29214 209 +528.76969 148 2+ +530.26755 392 1+ +533.27855 1373 1+ +537.28645 144 +538.29217 85 +538.77291 95 +539.30102 153 +544.28922 83 +548.26814 546 1+ +551.22073 133 +553.27459 366 1+ +553.59871 342 3+ +555.29846 1399 1+ +556.80529 181 +559.59709 141 +559.94160 142 +560.28809 659 1+ +560.81365 98 +565.24319 80 +566.29606 486 1+ +567.79645 85 +569.29643 133 +569.83398 1798 2+ +572.25431 82 +574.28373 90 +575.33706 109 +576.29855 151 +577.29962 101 +577.79678 1432 2+ +580.28852 91 +581.27768 167 +581.63842 88 +581.95395 82 +584.32476 439 +585.31461 1377 2+ +587.29660 448 3+ +588.29723 154 +589.30700 102 +590.27400 107 +591.31247 113 +593.28710 1171 3+ +597.31013 90 +599.33428 79 +601.38704 100 +602.32200 112 +603.83803 111 +604.32215 119 +604.79970 87 +605.29579 820 1+ +610.30374 82 +610.62766 96 +611.29177 82 +613.32017 100 +615.80408 101 +616.32052 425 1+ +618.97356 1339 3+ +620.31459 138 +621.30275 152 +623.29686 411 1+ +624.97505 902 3+ +626.33811 659 1+ +626.87988 141 +630.98081 5889 3+ +633.30856 683 2+ +637.30495 125 +639.27881 98 +641.31666 100 +641.84567 320 +642.33220 3353 2+ +647.31348 112 +647.97516 113 +648.35221 680 2+ +651.33614 89 +652.26699 152 +653.30573 149 +653.98600 500 3+ +659.29488 110 +659.99419 949 3+ +661.33733 1154 1+ +666.34005 143 +667.30172 99 +668.37838 568 1+ +671.35656 114 +672.34550 91 +673.34082 102 +677.35290 490 1+ +677.84854 90 +679.36280 253 +680.34027 891 1+ +682.88614 102 +683.34182 490 2+ +685.68067 2427 3+ +687.32887 129 +688.39373 121 +688.84794 108 +689.29191 83 +689.37156 118 +689.84583 146 +690.33330 107 +691.35141 4775 3+ +691.86391 2008 2+ +694.46084 649 4+ +695.40759 284 +695.79678 81 +696.37862 502 4+ +696.98237 112 +697.38101 1547 +697.68971 31313 3+ +698.69560 5252 6+ +699.89264 423 +700.39323 13694 2+ +703.35669 162 +703.72590 157 +704.06968 147 +704.38587 93 +706.84414 3999 2+ +709.36712 80 +716.32431 79 +717.38367 107 +718.37872 96 +720.44721 82 +721.40529 81 +726.93469 98 +737.33850 128 +738.38020 81 +744.38706 92 +751.32711 106 +753.29449 105 +761.37956 92 +765.36157 78 +774.36212 79 +775.35811 78 +777.45364 1106 1+ +783.41312 500 1+ +788.37714 6312 2+ +791.38767 88 +794.94331 106 +795.41140 128 +798.33857 86 +800.45171 84 +804.39842 467 1+ +809.42398 102 +811.41130 81 +812.44322 926 1+ +817.41542 119 +820.94408 589 2+ +824.39721 92 +829.39275 440 2+ +838.90118 5968 2+ +858.43193 99 +865.43832 113 +866.39690 96 +867.02139 107 +871.43245 155 +871.91286 88 +876.40030 80 +877.48910 132 +877.99536 169 +878.48106 96 +879.48246 168 +880.44126 450 2+ +882.45614 84 +888.51197 98 +889.42701 8146 2+ +892.41765 129 +910.40886 136 +912.45769 654 1+ +924.53203 667 1+ +929.56906 200 1+ +937.45308 80 +941.49062 887 1+ +945.96758 2934 2+ +980.47536 244 2+ +989.48765 2756 2+ +993.50160 104 +1025.57253 1061 1+ +1056.53210 992 1+ +1138.66069 423 1+ +1169.62194 1553 1+ +END IONS + +BEGIN IONS +TITLE= Cmpd 75, +MSn(641.8547), 26.7 min +PEPMASS=641.85466 516186 +CHARGE=2+ +157.07624 504 +169.11566 1571 1+ +175.06196 2426 1+ +183.10960 407 +185.08194 1727 1+ +191.10915 714 +197.12157 1272 1+ +199.17393 38017 1+ +199.49184 254 5+ +201.11310 1949 1+ +213.09429 4694 1+ +218.14657 476 +219.10785 1286 2+ +224.10532 473 +226.14638 449 +227.17242 22606 1+ +230.11076 2916 1+ +242.11333 1221 1+ +244.11376 649 +246.62952 410 2+ +251.14472 464 +254.13919 868 +255.14584 3315 1+ +255.64103 660 +260.19164 4404 1+ +262.12436 416 +266.15755 593 +269.14171 2829 2+ +272.15992 704 +282.14332 370 +283.17302 581 +284.16802 6169 1+ +296.19843 3534 1+ +298.15741 487 2+ +300.13958 593 +306.64018 1389 2+ +311.17251 12109 1+ +314.20919 7856 1+ +319.19496 762 +320.17577 228 2+ +324.12594 399 +325.16950 686 2+ +326.16170 3983 2+ +328.19437 379 +329.15031 2012 1+ +332.19902 925 +333.18143 725 +333.68090 467 2+ +337.19159 376 +339.23928 514 +340.17097 549 +341.15417 14744 1+ +342.67374 1380 1+ +345.20865 551 +347.16596 880 +349.22558 739 +355.19281 5565 1+ +356.17685 3052 2+ +360.19390 701 +364.17097 405 +367.22792 4750 3+ +368.20495 2261 1+ +368.68755 2076 2+ +371.19935 437 +371.65503 468 +373.20319 2376 2+ +374.20339 467 +375.22666 549 +382.16992 366 +382.70284 6189 2+ +385.22042 2114 2+ +386.23753 627 +387.16298 710 +390.20111 1137 2+ +395.20432 368 +396.24447 4437 1+ +404.18165 1404 +404.68968 890 2+ +406.20532 395 +407.19474 438 +409.26412 369 +411.19081 385 +413.20233 2642 2+ +414.23242 686 +415.23964 472 +416.21488 445 +417.22503 379 +421.19791 440 +422.21208 722 +423.22015 839 +424.24584 7494 1+ +428.19195 1370 2+ +431.22850 510 +431.71771 520 +432.23086 553 +433.23482 1221 2+ +434.23636 403 +437.20843 3178 1+ +438.20819 1642 2+ +440.71403 2242 2+ +442.23523 3311 1+ +444.18553 1723 1+ +445.71575 6553 2+ +448.20515 363 +449.22031 525 +449.73815 7578 2+ +451.22004 928 +452.21477 701 +454.22064 546 +455.22261 589 +456.21463 701 +457.21901 362 +458.29687 1500 +458.75397 3075 2+ +460.23207 2447 2+ +461.22805 839 +462.19420 387 +463.26602 474 +466.23827 545 +467.23573 680 +467.76841 4953 2+ +469.24184 814 +469.73831 1550 2+ +471.23700 414 +472.24170 539 +473.24077 1314 2+ +474.22800 3663 2+ +476.25578 930 +477.23960 619 +479.20335 1119 +480.22288 7198 2+ +483.22169 363 +485.25498 5076 2+ +486.27516 5424 1+ +489.23538 72180 2+ +492.25176 2048 1+ +494.24538 36799 2+ +497.21870 4347 2+ +498.21635 2169 1+ +501.23246 416 +502.23902 528 +503.23752 414 +504.24771 473 +505.23859 3115 1+ +509.26598 1070 +510.26960 18596 1+ +510.75566 2120 1+ +514.24945 432 +515.21792 11022 1+ +519.25945 926 +519.76502 10283 2+ +524.26529 441 +525.23856 464 +528.29530 831 +528.77420 45394 2+ +532.27861 851 +532.78954 417 +533.27907 728 +533.76615 801 +534.28621 6724 1+ +536.76590 476 +537.27615 8844 1+ +544.25574 395 +544.77159 427 +545.27401 982 +545.77630 4150 2+ +547.27362 766 +549.31450 588 +550.33824 1112 2+ +552.30285 644 +553.27816 28247 2+ +555.29953 6522 1+ +556.78286 482 +561.27325 543 +563.27766 625 +564.28329 575 +565.26265 536 +567.25553 659 +567.80182 401 +568.26389 382 +569.27911 1535 3+ +570.27426 588 +572.27885 634 +573.32166 3098 1+ +574.95207 2492 3+ +576.28965 3715 1+ +576.80779 787 +579.29385 2574 1+ +580.79998 447 +581.29486 3695 2+ +583.28839 689 +584.27765 531 +585.31465 11743 2+ +588.30914 3578 2+ +589.80859 12768 +590.30613 57032 2+ +593.27881 405 +594.26871 629 +595.30754 1882 1+ +597.30307 24326 1+ +602.33404 508 +606.29724 2803 1+ +611.31760 545 +612.27308 2710 1+ +615.28992 737 +616.28188 367 +617.28413 616 +618.31389 725 +619.32575 614 +620.30929 672 +621.30659 613 +622.31126 403 +623.31594 976 +623.83182 5789 2+ +624.32317 4908 1+ +629.27600 613 +630.29943 753 +631.30444 754 +631.83725 368 +632.32837 823 +632.84408 16883 2+ +635.30491 2425 1+ +638.32542 819 +638.82793 914 +639.34426 9000 1+ +639.83616 539 +640.35104 11701 2+ +641.61829 959 +641.85719 119893 2+ +644.83985 3152 1+ +645.36120 9421 1+ +649.33173 2821 1+ +651.31612 14766 1+ +658.38079 425 +659.27157 620 +660.33609 531 +666.35452 2370 1+ +668.36700 3869 1+ +673.26874 364 +675.32476 657 +676.33051 972 +677.32626 394 +679.31058 385 +683.32704 387 +686.40161 782 +687.38918 389 +689.33014 383 +690.33663 514 +692.36213 889 +693.33450 870 +694.31299 428 +698.32379 385 +700.85795 3593 2+ +710.37423 12201 1+ +714.34801 673 +715.33494 394 +716.30650 531 +717.31850 443 +719.35375 467 +720.36126 373 +730.35836 413 +731.35946 393 +732.33882 388 +734.34192 383 +736.36783 4441 1+ +742.30941 532 +743.29953 506 +745.39911 607 1+ +747.37057 2510 1+ +752.33746 472 +755.43332 920 +756.40011 567 +760.33313 493 +762.35763 485 +763.37134 477 +764.39840 8590 1+ +769.43357 1219 1+ +773.41811 800 +775.38564 376 +779.39494 2657 1+ +789.35817 670 +790.36410 709 +791.34341 491 +793.37455 8998 1+ +797.41609 17668 1+ +805.37677 476 +806.39095 429 +807.36669 1889 +808.37209 4467 1+ +813.34479 548 +814.34714 485 +823.39804 550 +824.41104 394 +825.38234 10991 1+ +831.34264 782 +832.35975 474 +846.37175 657 +847.36180 886 +848.37281 544 +849.36982 482 +850.38276 362 +851.40764 390 +853.41503 264 2+ +855.37663 270 1+ +862.40882 888 +863.38469 407 +865.46237 153 1+ +870.93624 362 +875.40910 603 1+ +880.42079 11305 1+ +890.42423 7821 1+ +896.44752 546 +898.46903 15351 1+ +903.42450 570 +904.41634 509 +910.45080 668 +911.44299 462 +916.50067 876 1+ +919.45687 1417 1+ +921.43924 2526 1+ +928.47151 399 +929.47253 444 +934.52955 449 1+ +938.46935 4794 1+ +941.49094 617 +942.49672 419 +943.52599 581 +945.47427 178 1+ +947.44872 1597 1+ +959.43849 4113 1+ +969.50269 6466 1+ +977.46349 24398 1+ +987.48348 4937 1+ +993.43012 567 1+ +1038.52276 2206 1+ +1056.54113 28139 1+ +1090.54532 406 1+ +1105.54904 3279 1+ +END IONS + +BEGIN IONS +TITLE= Cmpd 220, +MSn(824.3852), 36.3 min +PEPMASS=824.38516 93979 +CHARGE=3+ +175.10603 144 +186.06797 237 +204.08069 1047 1+ +208.07612 122 +225.09599 2140 1+ +289.15373 182 +289.18597 127 +303.18256 272 +324.17207 3448 1+ +343.19459 181 +364.18129 141 +366.15431 291 +367.15241 142 +377.19898 144 +378.18675 185 +379.18941 124 +395.24626 122 +406.17366 330 +407.17571 129 +419.22323 181 +422.71534 116 +423.24182 1876 1+ +426.23163 349 +427.23466 153 +433.21038 122 +436.26241 150 +445.27837 134 +462.26309 379 +466.23555 331 +467.24959 117 +472.25073 405 +475.20477 125 +480.26252 495 +481.25883 263 +487.23688 168 +490.27250 2818 2+ +491.26680 1055 1+ +493.22126 486 +511.25082 177 +514.30309 209 +515.71782 511 +516.22314 269 +516.71982 1251 2+ +518.30028 174 +519.25517 209 +532.29662 148 +539.31135 219 +542.20764 136 +543.73512 144 +544.23563 2589 +544.73112 1704 +545.22856 6262 2+ +551.29209 2160 1+ +552.82195 183 +555.26334 144 +556.21353 360 +556.70245 159 +557.22977 228 +560.29186 153 +560.80250 416 +561.29989 353 +562.26489 289 +563.24368 244 +564.22308 182 +570.21077 130 +571.20278 273 +572.20918 238 +572.69248 169 +575.34746 488 +576.34948 221 +580.27684 1760 1+ +581.76530 126 +584.27461 126 +585.33267 1225 1+ +589.29202 124 +596.32598 169 +602.36224 148 +603.35252 5958 1+ +608.31005 202 +609.31293 366 +613.80774 458 +614.31245 323 +616.28724 147 +618.31807 153 +618.77762 174 +619.29575 216 +620.38031 15377 1+ +620.78184 121 +621.79834 143 +624.80630 281 +625.30598 209 +625.79796 445 +626.32532 409 +626.79601 127 +627.32041 177 +627.78978 215 +628.28187 155 +631.84006 155 +632.80341 172 +637.27931 135 +638.29882 135 +638.97394 167 +642.32773 170 +652.81685 199 +653.30546 125 +654.32980 156 +655.30323 163 +656.84103 123 +671.31868 118 +672.33663 147 +672.84189 130 +679.29364 128 +681.31277 161 +681.80981 240 +682.31086 157 +688.33030 136 +689.30116 121 +690.88717 158 +691.39544 189 +691.91885 139 +693.36432 1269 1+ +698.34307 152 +700.38317 151 +706.30471 156 +717.33664 134 +721.40401 1319 1+ +721.93205 262 +724.30071 168 +725.31998 177 +732.35527 157 +745.64721 122 +749.30513 128 +751.40313 169 +757.38700 243 +757.88154 169 +758.37908 156 +758.91246 147 +759.37044 144 +763.39852 124 +765.30925 153 +767.36146 133 +767.90065 156 +769.39086 127 +770.36085 159 +771.38810 133 +771.86371 326 +772.35607 295 +772.86434 216 +773.38812 171 +773.88035 117 +774.93547 120 +776.38252 152 +777.31586 346 +778.43304 327 +779.40731 157 +790.33959 119 +790.86182 131 +791.36655 160 +792.35201 131 +795.33185 386 +796.36017 249 +796.71194 164 +803.34704 143 +805.31364 162 +809.40866 127 +810.36775 138 +811.34958 140 +811.90696 127 +812.38996 149 +813.39108 154 +814.85811 122 +815.38319 231 +817.34057 145 +817.76869 141 +818.05884 118 +818.39302 2549 3+ +820.41444 2934 2+ +821.92359 19723 2+ +824.39481 99594 3+ +826.74129 1007 +826.95686 188 +827.48938 2118 3+ +827.95210 3364 2+ +829.41042 33670 2+ +831.15118 195 +832.37626 143 +844.40622 261 +845.37653 164 +847.40092 128 +847.89196 134 +857.89439 126 +863.48805 457 +864.45429 233 +875.88445 346 +876.39822 407 +876.90458 196 +877.38861 146 +932.46898 169 +934.50675 148 +960.95152 257 +961.45200 184 +961.94188 160 +962.44639 177 +965.45475 196 +966.45568 135 +979.53772 108 1+ +1021.55412 145 +1024.96935 209 +1025.47693 304 +1026.45177 184 +1030.43046 2679 +1031.43171 1647 +1032.43314 5174 1+ +1074.51564 327 +1074.99635 239 +1075.51259 204 +1078.55376 189 +1079.55259 124 +1087.44873 205 +1089.44985 549 1+ +1123.98786 164 +1124.55951 135 +1125.02722 192 +1226.60588 216 +1227.59915 156 +END IONS + +BEGIN IONS +TITLE= Cmpd 81, +MSn(610.3171), 27.0 min +PEPMASS=610.31708 553347 +CHARGE=3+ +175.10584 482 +187.12923 441 +211.10648 418 +212.12820 471 +215.13654 855 +217.08534 709 +228.13042 1103 +243.13148 570 +244.14520 1355 2+ +261.14815 680 +294.16676 598 +295.17886 3183 1+ +301.66317 307 2+ +303.18173 742 +306.66014 182 2+ +311.14394 505 +313.18669 2393 2+ +324.15516 409 +325.69719 679 +329.68232 1036 2+ +344.17827 450 +353.22048 465 +357.18890 481 +363.71192 538 +366.20817 814 2+ +367.70168 1058 +368.20878 538 +371.20512 994 +371.69103 527 +372.19364 475 +376.22410 823 +376.73282 524 +380.20798 2490 2+ +397.19752 513 +399.19587 1351 +416.25643 752 +418.22427 1032 +418.72920 501 +422.20080 410 +422.74818 4730 2+ +427.17772 140 10+ +428.72291 606 +429.20972 562 +429.71963 1637 2+ +432.77024 915 +433.26416 756 +436.75022 654 +437.23443 553 +438.72547 3275 2+ +441.20382 425 +447.18245 1090 +447.75056 5884 2+ +454.23892 456 +457.22530 529 +458.75857 1115 +459.26052 894 +463.23691 620 +463.72566 568 +468.74958 678 +469.25225 792 +470.24570 454 +470.76266 525 +471.26774 944 +472.25425 610 +473.24402 416 +475.24442 450 +478.26448 603 +478.76484 830 +479.24701 698 +480.23090 1071 +480.73216 619 +481.20940 477 +483.28011 806 +486.26272 531 +487.28312 3241 1+ +487.78016 1471 +489.23798 5268 2+ +493.23689 1350 +493.74266 651 +494.25587 488 +497.75997 652 +498.26516 959 +498.77377 431 +505.24625 620 +506.75588 504 +507.26111 648 +509.25635 429 +517.28246 681 +518.25525 525 +519.25913 748 +521.27024 1234 +522.26747 448 +522.77608 530 +523.27163 561 +525.23348 446 +528.25193 708 +530.28422 519 +532.27267 609 +535.65698 548 +535.97982 866 +536.29646 1400 +536.64611 455 +537.27788 498 +539.25136 1227 +540.26985 544 +541.65708 514 +541.98444 574 +542.29849 440 +544.31660 1233 +545.29334 475 +546.25613 1794 3+ +547.25622 480 +548.26510 629 +549.27486 457 +549.78528 716 +550.27686 691 +551.26301 468 +551.78075 462 +552.30899 515 +553.29753 471 +554.75981 541 +555.28200 425 +556.28057 836 +556.60510 739 +556.78983 480 +557.28918 959 +558.28835 877 +559.28749 619 +560.28156 651 +560.79567 8020 2+ +562.27036 1376 +562.63293 443 +562.76947 514 +563.27039 792 +564.95071 1408 +565.28155 1361 +565.61710 744 +566.25734 514 +567.27298 597 +569.29386 855 +570.95240 17218 3+ +573.29223 679 +574.28215 523 +575.26532 780 +575.57400 573 +576.27310 1407 +576.62291 1324 +576.95707 90559 3+ +578.92695 678 +579.28186 752 +580.26075 1060 +580.57657 744 +581.28000 454 +584.29287 436 +585.30222 624 +587.30423 5245 1+ +588.76991 425 +592.29659 428 +593.30745 525 +594.74920 423 +595.32166 869 +596.30509 677 +597.28800 647 +598.26266 414 +598.65602 586 +598.80218 441 +598.97438 497 +599.29657 1023 +600.30818 414 +600.81917 1030 +601.31111 2469 3+ +601.80789 1068 +602.31906 6395 1+ +602.82223 4570 2+ +604.64762 10805 3+ +605.78949 820 +606.29674 938 +606.82285 750 +607.00287 492 +607.31580 6069 +607.64455 560 +607.81577 11234 2+ +608.31813 17521 1+ +608.60711 452 +609.31945 16298 3+ +609.67886 12134 7+ +610.32528 208376 3+ +611.81556 16211 2+ +612.31301 8015 1+ +613.82331 28989 2+ +618.32279 460 +625.36611 3715 1+ +629.31446 470 +630.31715 684 +632.31915 529 +637.84994 966 +638.33318 1093 +646.84836 1456 +647.34791 1416 +648.34941 424 +649.33744 3274 1+ +656.37513 463 +658.35737 3729 1+ +666.36181 522 +668.33826 411 +690.34767 664 +691.34155 428 +692.32948 716 +714.37462 506 +724.84984 423 +726.40182 565 +731.40907 2711 1+ +734.39965 1546 +735.39302 929 +736.89377 544 +737.40776 458 +742.38390 599 +747.37696 840 +748.36219 465 +751.44820 615 +752.42373 422 +759.40869 3555 1+ +792.40972 423 +793.37882 731 +794.36579 426 +801.41469 4801 2+ +812.40809 1512 +813.40028 502 +818.88056 379 2+ +835.44558 504 +842.43408 431 +844.48908 407 1+ +848.42217 907 +849.43048 602 +849.93438 473 +850.42982 528 +856.42782 470 +858.43198 3764 1+ +858.44366 5856 2+ +864.48116 493 +872.49204 467 +876.44367 775 1+ +894.49384 1663 1+ +985.47932 748 +END IONS + +BEGIN IONS +TITLE= Cmpd 588, +MSn(764.3961), 63.5 min +PEPMASS=764.39611 329352 +CHARGE=2+ +171.06574 223 +173.11746 1147 1+ +175.10731 996 +183.10201 748 +186.06517 385 +189.08190 293 +193.08463 212 +201.11832 3443 1+ +204.08594 415 +218.13993 157 +221.08846 384 +228.09996 514 +231.09473 135 +238.15571 180 +239.13604 245 +240.12993 182 +242.14430 166 +245.12748 273 +246.10861 761 1+ +249.15113 389 +250.15919 221 +256.15173 165 +263.14240 163 +266.15423 305 +272.15288 214 +273.12204 321 +276.13262 238 +277.14570 631 1+ +284.16292 5932 1+ +291.17628 125 +294.14706 393 +295.16645 245 +296.17678 180 +301.14856 201 +302.17125 941 1+ +304.14024 1188 1+ +313.18503 165 +314.18057 170 +315.17338 870 1+ +319.16561 806 1+ +322.15291 5250 1+ +325.66247 156 +326.17054 155 +328.18859 137 +329.15014 130 +331.19452 256 +332.19417 160 +334.17943 1597 1+ +341.18549 2752 1+ +344.19966 256 +345.15895 321 +346.16010 377 +349.19227 125 +359.19973 3261 1+ +363.18336 152 +364.16531 336 +365.15714 150 +373.17698 406 +374.16712 648 1+ +379.21447 3371 1+ +381.18207 2496 1+ +389.22506 128 +390.20234 303 +391.16823 1958 1+ +402.19709 232 +403.20331 283 +405.17401 236 +407.22941 979 1+ +409.18001 5822 1+ +415.18503 152 +417.21800 380 +418.20861 199 +419.18510 249 +420.21790 391 +421.21469 227 +427.24556 173 +435.22936 1779 +436.23331 15196 1+ +440.20730 131 +442.21260 125 +445.21952 158 +446.21829 179 +447.23663 1241 1+ +447.74264 124 +454.27653 135 +458.23003 2552 1+ +469.24176 129 +470.25225 134 +472.27526 365 +473.26321 166 +474.24647 152 +476.25247 993 +477.23711 2373 1+ +478.75195 1557 2+ +485.24956 135 +486.23252 3691 1+ +492.23116 225 +494.26385 10765 1+ +495.76385 191 +500.28300 356 +501.26397 195 +502.26644 156 +503.24590 375 +503.77148 1112 1+ +504.24928 8580 1+ +512.25505 165 +515.24273 129 +517.24011 144 +518.26117 1247 2+ +521.24381 177 +522.25851 19014 1+ +527.30621 165 +530.28498 248 +531.26924 162 +532.25083 264 +533.27274 168 +534.27242 181 +535.30234 134 +536.27522 1323 1+ +540.26787 301 +540.59800 216 +541.27462 186 +545.29365 129 +548.29939 266 +549.31485 4751 1+ +555.30607 210 +560.30061 179 +561.24618 156 +562.30555 226 +568.28909 132 +569.27772 227 +570.28427 340 +570.72350 201 +571.29296 360 +571.73103 233 +572.29604 323 +573.29400 188 +576.30531 353 +577.29883 147 +578.30703 181 +581.29616 160 +582.31358 220 +585.30753 2414 2+ +587.28850 876 1+ +589.32944 372 +590.31527 1360 1+ +596.78749 176 +597.32088 144 +599.31694 2239 1+ +602.83273 145 +603.30302 159 +604.81393 277 +605.29951 1578 1+ +605.79127 137 +607.34330 4358 1+ +610.86416 204 +611.32113 296 +613.81940 1858 2+ +617.32545 3855 1+ +623.30322 1104 1+ +629.30942 266 +630.28001 147 +631.30616 197 +632.34508 138 +635.34355 8168 1+ +638.82592 136 +642.33678 169 +643.35531 128 +646.34098 368 +646.82420 569 +647.32174 1098 2+ +650.33534 188 +655.33746 12039 2+ +659.33047 128 +660.35771 204 +662.28833 130 +663.36460 6478 +663.92017 136 +664.34316 20390 2+ +669.82812 142 +674.31112 124 +676.34560 125 +679.31706 156 +681.31759 198 +684.38063 164 +685.35625 133 +686.38574 138 +689.85484 1775 2+ +690.35368 1111 1+ +698.85462 393 +699.35362 2034 1+ +699.85209 1211 2+ +706.35852 160 +707.85585 7542 2+ +710.87430 134 +716.33474 282 +717.35163 182 +718.37036 1870 1+ +724.37897 329 +724.86715 214 +729.36561 155 +733.37489 200 +734.35040 675 1+ +736.38905 1975 1+ +737.88724 258 +738.90018 132 +741.86770 167 +742.37477 230 +742.88826 124 +744.41495 181 +745.34951 164 +745.84731 144 +746.39260 9013 2+ +749.38342 154 +752.35700 373 +752.86187 156 +753.35834 245 +755.39214 7823 2+ +758.70475 138 +759.40955 202 +760.37664 172 +760.81023 147 +761.38505 760 1+ +761.90237 202 +762.88454 925 2+ +764.40239 49270 2+ +767.35517 1872 2+ +769.39236 1251 2+ +770.72144 225 +774.39248 306 +775.39296 253 +779.35569 198 +780.38604 136 +791.39516 153 +792.40314 10327 1+ +811.41380 145 +829.42543 249 +830.39134 155 +842.38206 135 +847.42507 409 +848.42652 237 +849.42456 182 +857.43414 129 +865.44000 1286 1+ +874.43412 180 +875.44806 511 +876.42620 912 1+ +885.99756 206 +886.46833 304 +887.47530 156 +891.45224 137 +892.45784 268 +893.45506 30048 1+ +951.49253 155 +956.49662 1002 1+ +961.46361 242 +979.48863 1114 1+ +988.46949 128 +989.52619 220 +1006.53910 13746 1+ +1035.51506 392 1+ +1074.56711 163 +1075.54078 151 +1092.56749 939 1+ +1149.58790 159 +1169.60779 2038 1+ +1226.63151 2480 1+ +1327.69052 397 +1328.65352 376 +1414.71149 159 +1415.72336 141 +END IONS + +BEGIN IONS +TITLE= Cmpd 748, +MSn(789.0604), 76.1 min +PEPMASS=789.06034 660608 +CHARGE=3+ +168.05363 199 +175.10323 160 +185.15328 110 +186.06786 1280 1+ +189.07388 87 +199.14666 158 1+ +200.11747 123 2+ +204.08304 2684 1+ +213.13936 102 +214.11683 472 1+ +226.11072 152 +227.16909 130 +228.13226 100 +229.12375 160 1+ +234.14014 625 1+ +239.17266 76 +243.12711 251 1+ +246.13650 249 1+ +256.13701 85 +260.18572 82 +263.13476 174 1+ +265.13001 273 1+ +269.11522 70 +278.15842 175 1+ +281.13121 75 +286.13626 147 1+ +295.11963 80 +298.66821 137 2+ +302.15750 133 1+ +307.14475 73 +316.12780 74 +323.66919 80 +326.18136 177 1+ +328.13774 340 1+ +334.16027 83 +339.15671 83 +341.20260 164 +345.16330 564 1+ +348.16022 120 +355.17313 95 +357.21382 84 +360.17950 113 +362.19421 88 +363.17889 367 1+ +366.14545 1180 +367.22634 92 +369.21146 80 +375.20177 295 1+ +376.20271 240 2+ +385.23033 68 +386.68899 117 +387.20360 163 1+ +396.16891 104 +399.22766 335 1+ +406.13893 74 +412.24098 74 +413.22153 131 +413.63915 69 +414.21827 385 1+ +414.72117 200 2+ +421.21383 73 +422.72891 92 +425.27054 73 +426.22874 133 +427.15806 101 +429.18971 83 +431.73704 100 +434.21429 371 2+ +440.23389 120 2+ +441.27189 188 2+ +443.23281 69 +445.21169 239 +449.26849 102 +452.19693 105 +453.21568 189 1+ +455.23734 325 1+ +457.73126 255 2+ +459.21003 210 1+ +460.64549 72 +463.02139 73 +463.25821 258 1+ +468.16591 123 8+ +469.22546 71 +470.23769 340 1+ +472.23497 370 1+ +476.27310 352 1+ +479.24868 271 1+ +484.20746 121 3+ +485.25192 123 +485.89105 128 1+ +487.26210 101 +488.27811 442 2+ +489.27401 123 +491.27610 78 +492.25755 208 1+ +494.87828 77 +496.25062 207 2+ +497.23628 225 1+ +499.13547 107 +501.28015 341 2+ +504.25064 180 1+ +505.74613 121 +509.23859 571 2+ +511.23593 93 +513.22563 68 +514.26091 321 1+ +515.78829 73 +516.21446 321 1+ +517.73326 490 2+ +518.25000 718 1+ +522.19963 119 +522.31664 249 2+ +522.77712 141 1+ +524.27252 293 1+ +525.73512 110 +526.74106 1088 2+ +528.75694 249 2+ +530.31283 154 1+ +532.26870 178 +532.76420 76 +533.29611 354 1+ +535.27418 245 +537.79018 104 +539.34769 223 1+ +542.26609 234 2+ +543.26577 158 1+ +544.72249 107 6+ +545.29314 373 +545.78333 382 1+ +545.88256 110 +546.79489 450 4+ +547.28383 391 1+ +550.25972 438 1+ +550.62882 69 +551.52274 69 +552.75107 136 1+ +554.22826 114 +555.30544 163 +555.72721 227 1+ +557.34670 138 +558.24887 76 +559.23699 112 +560.25782 106 +561.26178 244 1+ +565.23394 81 +565.77843 81 +568.25055 721 2+ +568.94839 202 3+ +570.80505 89 +571.27391 388 1+ +572.26405 1035 1+ +573.74092 546 1+ +574.26275 552 2+ +576.25250 111 +576.33365 126 +576.93162 69 +577.24557 241 1+ +578.77901 345 2+ +580.81822 178 1+ +582.25657 3840 2+ +585.26275 79 +585.81043 161 1+ +586.47273 347 5+ +588.92302 75 +591.30690 1071 1+ +591.80844 350 2+ +595.29272 415 1+ +595.57853 73 +597.05781 243 4+ +598.80308 144 1+ +600.36292 156 1+ +601.83819 718 2+ +603.27057 139 +604.36778 83 +605.18113 370 1+ +605.80898 114 +607.30193 553 1+ +610.79936 139 +611.82764 151 +612.30503 367 2+ +613.26953 386 1+ +616.28799 567 1+ +616.83875 250 4+ +620.76209 252 1+ +621.33942 115 +621.76258 334 2+ +623.75086 255 4+ +624.80527 347 +625.29564 419 1+ +626.84239 202 +628.30838 160 +628.79145 240 1+ +629.10440 74 +630.31780 272 +630.79751 666 2+ +632.32200 429 2+ +633.13698 141 6+ +634.30746 285 1+ +638.80144 2744 2+ +641.33851 363 1+ +642.92737 117 +643.32791 295 1+ +643.78198 143 1+ +645.30539 220 1+ +645.99810 84 +649.84667 239 2+ +650.84420 184 6+ +651.31398 351 2+ +652.86352 250 5+ +653.68214 292 3+ +653.78269 108 +655.31656 389 2+ +657.29662 393 2+ +658.65757 74 +658.80832 394 1+ +659.34706 696 2+ +659.54472 89 +661.30779 147 +662.33394 1753 1+ +662.98887 76 +664.80175 466 2+ +666.84377 287 1+ +668.29327 459 1+ +669.84562 161 1+ +671.79374 178 1+ +672.33360 244 1+ +673.84176 488 1+ +675.33845 591 3+ +677.27444 303 5+ +678.30609 217 +678.66034 96 +678.85301 227 +679.34951 647 2+ +681.71678 109 +682.34627 702 1+ +682.81853 88 +685.87534 75 +686.36692 91 +686.82152 644 1+ +687.32611 1211 2+ +690.17499 112 +690.35612 120 +691.39132 270 1+ +692.21982 105 +693.28349 95 +695.33855 104 +695.82683 2419 2+ +698.24550 238 3+ +700.84029 118 1+ +701.33846 413 1+ +703.06151 130 1+ +704.87622 73 +705.34689 316 1+ +706.84227 72 +708.91511 370 2+ +709.71193 77 +710.84413 95 +710.96853 130 +711.31883 548 3+ +711.97350 407 6+ +713.35807 76 +713.72056 140 +714.39514 286 2+ +716.32381 246 2+ +718.42336 143 1+ +719.73265 101 +721.35176 290 2+ +721.86309 492 1+ +722.87749 534 2+ +724.80420 256 2+ +726.34471 696 1+ +728.72303 71 +728.86508 321 2+ +730.35980 386 2+ +731.11079 80 +732.37869 341 2+ +733.67320 84 +734.35109 151 +734.78467 188 1+ +735.05526 79 +735.36141 304 1+ +736.87077 248 1+ +737.37398 200 +737.82358 694 3+ +737.87009 497 4+ +741.42422 285 1+ +742.34755 268 1+ +743.35032 1506 2+ +746.22281 103 +746.69452 254 5+ +746.69551 186 1+ +748.46110 319 5+ +749.36968 4433 1+ +749.87433 87 +750.00169 118 +750.38016 1514 3+ +751.39776 977 4+ +752.36992 3662 2+ +753.87813 479 4+ +754.68962 267 3+ +756.77941 179 1+ +757.34111 342 2+ +758.09667 94 +759.35116 267 1+ +759.36226 344 5+ +760.39301 264 4+ +761.80613 81 +762.96146 140 +764.38478 731 2+ +766.24966 85 +767.48425 76 +767.83080 169 +768.03997 792 3+ +768.87793 780 4+ +770.26715 94 +770.52342 170 1+ +771.38741 337 1+ +771.57964 265 3+ +772.79407 346 2+ +774.38687 186 +775.39358 348 2+ +775.80937 79 +777.39717 384 2+ +777.73279 151 +779.02079 237 1+ +779.38799 1104 1+ +780.41024 848 5+ +780.88302 1054 2+ +782.42203 1558 3+ +783.71879 1607 3+ +785.90442 1916 4+ +786.90744 600 +787.43022 773 +787.87240 2556 1+ +788.44323 3518 3+ +788.69040 131 +789.39355 6354 1+ +790.07854 9112 3+ +791.86166 2053 2+ +793.36353 1075 4+ +793.39398 1696 1+ +793.90508 2109 2+ +795.40688 748 3+ +799.90639 227 1+ +800.38263 548 1+ +802.85562 68 +806.37758 124 +808.42948 365 1+ +808.90757 940 2+ +810.25436 68 +811.38547 71 +812.23514 69 +818.47011 138 1+ +820.39240 186 4+ +822.37621 220 1+ +823.91467 70 +824.53510 190 1+ +828.35696 142 +830.44926 258 2+ +831.38259 240 2+ +833.73296 172 2+ +835.47722 341 1+ +838.39954 381 1+ +843.69739 348 4+ +849.37478 157 +850.46373 130 1+ +852.41727 483 2+ +853.58068 85 +854.41003 243 1+ +854.95366 75 +859.89074 73 +860.41684 126 +861.68267 72 +862.45799 2398 1+ +867.42131 295 1+ +868.02636 84 +872.44863 70 +876.46623 153 +879.46753 133 +883.46008 89 +885.57961 69 +886.91520 447 2+ +889.45587 95 +893.26286 71 +894.47023 74 +895.44332 255 1+ +898.11120 70 +906.48905 68 +915.95314 86 +916.45598 138 1+ +919.44999 117 +920.35712 126 1+ +922.47057 304 1+ +928.14763 69 +930.09622 255 3+ +931.63497 144 1+ +938.49247 76 +939.39210 81 +942.96554 107 +946.43107 72 +949.96936 76 +951.61894 68 +952.41378 70 +953.51113 146 1+ +964.47090 100 +975.54894 689 1+ +977.99884 69 +988.46161 136 1+ +994.47681 72 +1001.66182 79 +1005.50861 268 1+ +1010.52750 76 +1012.48182 72 +1030.51962 82 +1034.51140 144 +1035.42095 91 +1036.44483 171 +1042.40321 68 +1049.54127 75 +1059.53373 101 +1072.58198 122 +1084.00854 71 +1084.44818 74 +1089.61573 301 +1090.57148 178 +1092.60711 75 +1093.28383 83 +1110.53230 114 +1163.50587 437 1+ +1277.55625 82 +END IONS + +BEGIN IONS +TITLE= Cmpd 591, +MSn(509.9328), 63.7 min +PEPMASS=509.93283 45836 +CHARGE=3+ +173.11595 2631 1+ +175.10557 1545 +183.10405 1016 +185.08676 437 +187.13044 484 +189.07737 835 +190.09059 464 +193.08545 712 +200.13298 2798 +201.11831 5835 1+ +203.10013 2607 1+ +213.08730 1334 +215.13201 1234 +221.08759 697 +226.08170 1583 +228.11890 2372 1+ +231.10045 4561 1+ +240.13549 456 +244.09556 2559 1+ +246.10939 842 +249.16104 1403 +258.14667 688 +262.12851 384 +270.15725 747 +275.16186 5169 2+ +277.14338 623 +280.15298 1130 2+ +284.16342 1331 +285.15976 501 +294.15087 1623 +295.14764 531 +304.16173 698 +305.16441 916 +306.17490 646 +311.17481 683 +312.16390 605 +315.16128 1341 +315.66371 442 +317.15971 435 +318.17103 707 +319.16883 502 +322.15373 4774 2+ +323.16232 1016 +323.66899 1638 2+ +326.16913 559 +327.14363 552 +332.18328 2829 2+ +334.19157 1966 2+ +335.18419 455 +339.19472 976 +341.18747 692 +341.69380 474 +342.19453 474 +344.18861 542 +345.14909 6841 1+ +345.69542 462 +350.69177 513 +351.18508 609 +357.20804 954 +358.20354 408 +359.19827 1114 +359.69467 8141 2+ +362.18213 490 +363.17826 553 +364.16635 568 +368.69976 3396 2+ +373.16230 829 +374.15031 560 +379.20906 9250 2+ +380.20940 1942 +381.18352 4692 1+ +388.19641 960 2+ +391.17340 2736 1+ +396.70520 1964 2+ +401.19429 414 +402.22981 679 +403.20062 465 +406.20710 890 +406.71635 439 +407.23140 1067 +407.69915 665 +409.17939 7221 1+ +413.20911 1097 +415.21177 690 +415.70747 450 +416.21544 401 +417.21388 991 +418.21058 590 +419.20920 2725 2+ +420.21346 791 +424.21505 6638 2+ +429.71412 1051 +430.22533 1295 +431.23508 468 +432.23691 471 +433.22108 598 +435.22372 2413 2+ +436.23419 114800 1+ +438.72215 8297 2+ +441.19784 518 +442.22508 672 +446.21982 1162 +447.23193 6324 2+ +453.23169 428 +458.23306 3732 2+ +459.23135 1552 +460.24217 555 +463.21732 447 +467.73368 500 +468.23824 525 +472.24587 669 +472.73946 394 +473.24644 481 +476.25340 1259 +477.24763 1567 +478.23810 724 +480.22319 384 +481.23881 685 +481.75682 524 +486.24100 3334 2+ +487.22784 1267 +488.23985 475 +490.24462 2755 2+ +492.23120 863 +493.22964 428 +494.26272 10740 1+ +494.76998 458 +495.76229 577 +498.25771 716 +499.24315 459 +500.25909 613 +501.25752 467 +502.23978 456 +503.29494 515 +503.77672 1087 +504.25193 8834 1+ +504.60034 619 +506.56664 378 +507.22128 7278 1+ +507.71103 1758 +508.21426 6527 2+ +511.89830 1253 +512.23878 1310 +512.55518 1611 +512.88851 1152 +513.24575 1092 +513.59244 394 +514.25578 455 +515.25871 458 +518.26644 986 +519.27136 493 +520.27205 467 +521.77949 438 +522.26035 19306 1+ +524.78844 418 +526.28298 500 +532.28902 705 +533.29224 523 +534.23823 421 +536.27289 975 +539.29216 637 +543.30211 403 +546.26374 526 +548.29037 587 +549.31645 21010 1+ +553.27118 425 +559.29869 4373 1+ +564.27648 380 +568.30517 5770 1+ +576.29187 457 +576.78817 677 +577.29892 658 +578.29939 407 +585.29566 515 +587.29093 905 +588.28656 787 +590.31943 1002 +591.32019 481 +599.31662 1648 +600.31627 911 +604.80197 495 +605.29785 4744 1+ +605.80385 540 +607.33196 4170 1+ +617.32307 3801 1+ +621.30488 642 +623.30417 1314 +624.30186 459 +629.30371 591 +630.30133 394 +633.29994 396 +635.34153 8145 1+ +643.30018 730 1+ +646.33070 7284 1+ +646.82369 668 +655.32372 583 +655.83479 1012 +656.34217 719 +656.85228 405 +663.35929 28903 1+ +664.85206 473 +667.37586 1581 1+ +672.33723 381 +674.33663 1308 +675.34251 571 +681.32897 457 +681.84372 405 +682.35367 697 +690.34628 1008 +690.84840 536 +691.35686 574 +698.84832 506 +699.34271 1200 +699.84382 788 +700.36933 1328 +701.37759 500 +708.37701 564 +710.79707 419 +711.79199 426 +716.33050 691 +717.34037 442 +718.38207 5509 1+ +734.34804 1145 +735.34752 834 +736.39224 2117 1+ +752.34853 853 +753.36007 412 +757.41084 901 1+ +761.35559 446 +762.34727 412 +766.48607 588 +774.39155 959 +775.38554 6730 1+ +779.37133 414 +792.40313 10054 1+ +803.38441 992 +829.40715 545 +830.39938 587 +831.38906 464 +837.41113 942 1+ +847.42282 2950 1+ +858.41857 399 +865.44249 1698 +866.41430 1495 +867.52772 588 +869.44017 230 1+ +875.43106 546 +876.43702 5104 1+ +893.45658 8739 1+ +915.45885 333 1+ +943.45179 791 +944.46504 665 +961.47030 830 +962.46146 928 +971.47473 200 1+ +979.48197 4959 1+ +989.53004 584 +1006.54607 892 +1007.53391 495 +END IONS + +BEGIN IONS +TITLE= Cmpd 204, +MSn(524.2825), 35.5 min +PEPMASS=524.28252 121118 +CHARGE=3+ +155.10117 348 +175.11028 361 +183.10336 5108 1+ +187.13047 225 +199.17421 2625 +200.13196 33224 1+ +211.10594 1225 1+ +215.12409 361 +226.13432 500 +227.17006 1847 +228.13144 18133 1+ +232.13692 1304 1+ +235.10842 221 +237.15965 256 +242.18076 795 +243.14286 407 +246.11492 364 +249.16132 282 +253.00067 249 +254.15788 833 +255.00060 369 +255.16767 782 +260.19709 4827 1+ +265.15351 223 +270.15767 4430 2+ +277.14641 230 +279.17162 1374 1+ +282.16704 1911 1+ +296.20389 694 +300.15278 383 +301.12576 370 +307.16584 651 +308.17510 252 +309.18899 245 +313.21852 850 +314.19522 321 +323.20753 452 +324.19096 1657 1+ +330.16744 240 +331.19963 1920 1+ +338.16763 376 +341.21918 7076 4+ +342.19219 2562 2+ +343.22059 451 +350.24866 1120 1+ +355.20585 407 +359.19970 689 +360.18583 344 +361.68768 266 2+ +367.19099 244 +368.24304 252 +378.20951 295 +379.04198 240 +380.15312 263 +386.22588 261 +394.20036 279 +397.18930 219 +401.14990 1748 2+ +402.24387 4608 1+ +402.65659 605 +403.70861 233 +409.22811 1394 2+ +410.15152 1752 2+ +410.88985 505 +411.17602 3045 2+ +413.24164 444 +414.22362 486 +416.22110 413 +416.70940 292 +417.22857 251 +418.23474 381 +421.25238 294 +421.73966 244 +426.21675 248 +428.22972 239 +429.17325 315 +430.17075 270 +434.25838 238 +438.24279 321 +440.24187 308 +442.56097 225 +443.23417 364 +445.20653 278 +446.25552 1309 1+ +448.58149 2092 3+ +448.71546 222 +450.15162 299 +450.65043 351 +451.15276 567 +451.67050 255 +452.22354 223 +454.30122 754 +457.73387 510 +458.21297 530 +458.66576 597 +459.17771 3056 2+ +463.22023 246 +464.24895 327 +466.19192 10003 1+ +466.69777 7075 2+ +468.17898 6393 2+ +471.22935 282 +471.72203 287 +472.23038 358 +472.65587 1706 2+ +473.66287 1513 2+ +475.26616 350 +475.74949 7282 2+ +479.25400 287 +480.24997 378 +481.24971 260 +482.22266 234 +483.24891 550 +483.75051 637 +484.25605 674 +484.76780 348 +485.25215 304 +486.27652 3378 3+ +488.25512 315 +488.74086 623 +489.24804 505 +489.60421 5115 3+ +490.11852 315 +491.10403 234 +491.25857 304 +491.76888 299 +492.23741 293 +492.77542 301 +492.94213 253 +493.25294 3243 2+ +493.61104 285 +493.92789 283 +495.26160 350 +496.27081 342 +497.21431 248 +497.73865 1675 2+ +498.93795 3860 3+ +500.26886 363 +501.23989 781 +501.76795 13523 2+ +503.76949 3133 2+ +506.25384 2984 1+ +506.72395 542 +506.92214 2573 3+ +508.13403 378 +510.24437 2756 2+ +512.25955 500 +512.62404 457 +512.94077 21422 3+ +514.71510 1155 +515.21383 2199 +515.72374 10778 2+ +517.93443 646 +518.28260 13998 3+ +521.28683 452 +521.56374 372 +521.76339 284 +521.91923 326 +522.24967 3064 1+ +522.78132 1390 +523.72516 64261 1+ +524.23217 11234 +524.94550 1582 +525.26711 48416 2+ +526.53100 255 +527.21581 7168 +527.71377 20425 2+ +530.26002 455 +534.25025 312 +535.26329 384 +536.28811 274 +537.28924 392 +538.26822 297 +539.30807 7017 1+ +541.76035 328 +542.28618 574 +542.76378 381 +543.27684 602 +549.28903 361 +550.28398 766 +550.77316 2320 2+ +555.30352 459 +557.30677 379 +558.26941 517 +559.28509 33371 2+ +562.29648 266 +564.25243 463 +564.78649 228 +565.29024 326 +569.30831 259 +576.27394 235 +582.26157 398 +585.28501 257 +590.30827 376 +594.28295 1596 1+ +599.30416 261 +602.34436 249 +603.35006 234 +604.33465 386 +605.32957 236 +606.31089 307 +606.81906 1107 +607.31452 4285 2+ +614.82734 236 +615.30599 247 +615.82587 63376 2+ +619.18336 285 +620.82708 287 +621.31931 585 +622.31862 362 +638.31668 275 +639.31129 326 +640.34296 266 +645.18213 232 +647.19066 256 +648.32360 252 +650.33238 225 +654.28084 231 +654.87083 245 +655.35521 382 +656.36221 326 +662.34087 247 +663.36119 731 +663.85229 2941 2+ +669.36335 246 +671.33727 773 +671.87836 477 +672.36859 92472 2+ +676.30154 383 +677.34589 715 +677.87484 242 +681.43108 239 2+ +682.33415 228 +683.37711 1275 1+ +689.34719 4920 1+ +704.36673 294 +711.28085 605 +720.38724 318 +722.36809 2276 1+ +725.38632 335 +725.88345 243 +728.91114 5096 2+ +733.37743 663 +733.90267 9462 2+ +743.32913 238 +775.43439 834 +776.41090 351 +777.40820 278 +784.37111 2315 1+ +790.35711 724 +791.35297 405 +801.29252 478 1+ +803.29086 477 +804.32001 303 +817.44894 1604 1+ +819.29576 1483 1+ +821.34477 2052 1+ +858.38227 360 +903.45006 245 +931.49625 610 +932.38827 895 1+ +935.35068 813 1+ +944.30447 498 1+ +946.31847 531 1+ +971.46111 499 +1002.52863 762 1+ +1084.53371 468 +1099.54819 244 +1100.53904 486 1+ +1117.55479 637 +1118.57910 362 +END IONS +
--- a/tool_dependencies.xml Mon Sep 16 17:32:18 2013 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,9 +0,0 @@ -<?xml version="1.0"?> -<tool_dependency> - <package name="searchgui" version="1.14.1"> - <repository toolshed="http://toolshed.g2.bx.psu.edu" name="package_searchgui_1_14_4" owner="galaxyp" changeset_revision="67de51d52907" /> - </package> - <package name="peptide_shaker" version="0.20.1"> - <repository toolshed="http://toolshed.g2.bx.psu.edu" name="package_peptideshaker_0_20_1" owner="galaxyp" changeset_revision="cfd55b6c4fa2" /> - </package> -</tool_dependency>
--- a/update.sh Mon Sep 16 17:32:18 2013 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,35 +0,0 @@ -#!/bin/bash - -LICENSE_FILE=LICENSE -# Ensure repository contains license file. -if [ ! -e "$LICENSE_FILE" ]; -then - wget http://www.apache.org/licenses/LICENSE-2.0.txt -O "$LICENSE_FILE" -fi - -# Run repository specific update actions. -if [ -f update_repo.sh ]; -then - ./update_repo.sh -fi - -wget https://raw.github.com/gist/3749747/README_GALAXYP.md -O README_GALAXYP.md - -# Create repository README -if [ ! -e README_REPO.md ]; -then - echo "TODO: Document this tool repository." > README_REPO.md -fi -cat README_REPO.md README_GALAXYP.md > README.md - - -# If version file exists, update all tools to this version -VERSION_FILE=version -if [ -e "$VERSION_FILE" ]; -then - VERSION=`cat $VERSION_FILE` - - # Replace tool version in each tool XML file ` - find -iname "*xml" -exec sed -i'' -e '0,/version="\(.\+\)"/s/version="\(.\+\)"/version="'$VERSION'"/1g' {} \; - -fi