Mercurial > repos > computational-metabolomics > sirius_csifingerid

diff test-data/CCMSLIB00000578155.msp @ 0:9e6bf7278257 draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit 1d1b37a070f895c94069819237199c768da27258"
author computational-metabolomics
date Wed, 05 Feb 2020 10:41:48 -0500
parents
children
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/CCMSLIB00000578155.msp	Wed Feb 05 10:41:48 2020 -0500
@@ -0,0 +1,55 @@
+Name: D-GLUCOSE-6-PHOSPHATE
+Synon: $:00in-source
+DB#: CCMSLIB00000578155
+InChIKey: NBSCHQHZLSJFNQ-UHFFFAOYSA-N
+Precursor_type: [M-H]-
+Spectrum_type: MS2
+PrecursorMZ: 259.022
+Instrument: Q-Exactive Plus
+Ion_mode: N
+Formula: C6H13O9P
+MW: 260
+ExactMass: 260.029718626
+Comments: "cas number=54010-71-8" "pubmed id=5958" "SMILES=C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O" "computed SMILES=O=P(O)(O)OCC1OC(O)C(O)C(O)C1O" "computed InChI=InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)" "ion source=LC-ESI" "compound source=Commercial standard" "instrument=Q-Exactive Plus" "exact mass=260.03" "charge state=0" "source file=IROA_PLATE_neg_1_H.mzXML" "ms level=MS2" "origin=GNPS-EMBL-MCF" "author=pphapale, Alexandrov Theodore, Prasad" "ionization mode=negative" "precursor m/z=259.022" "precursor type=[M-H]-" "computed mass accuracy=1.7088355429058593" "computed mass error=-4.426259999945614E-4" "SPLASH=splash10-0002-9000000000-952cb45e58693e9f65b4" "submitter=GNPS Collaboration (University of California, San Diego)"
+Num Peaks: 40
+53.041370 0.041054
+59.012539 0.064363
+71.012398 0.228006
+73.028061 0.075870
+73.063553 0.074974
+76.275803 0.045210
+78.957573 25.209277
+80.963760 0.251310
+82.959442 0.110012
+83.059830 0.080083
+96.968170 100.000000
+97.972389 0.086076
+101.023033 0.843600
+102.224525 0.053152
+111.524658 0.047110
+122.061569 0.051876
+131.034348 0.069417
+138.978973 6.805775
+143.045074 0.077522
+150.924576 0.048922
+150.978821 0.448366
+168.989807 1.792421
+175.017166 0.273820
+177.014206 0.075262
+177.033279 0.093911
+179.028229 0.060016
+189.016006 0.069395
+199.000717 2.367082
+204.990021 0.056081
+214.751755 0.053999
+214.913773 0.079768
+223.000900 0.202970
+250.817719 0.051827
+258.921234 0.240552
+258.956421 0.115132
+258.981964 0.095161
+259.022217 1.307559
+264.273438 0.053000
+276.932190 0.888159
+277.930237 0.064464
+