Mercurial > repos > recetox > msp_split
changeset 0:ae0263faa819 draft default tip
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
| author | recetox |
|---|---|
| date | Fri, 25 Mar 2022 15:38:00 +0000 |
| parents | |
| children | |
| files | splitMSP.py splitMSP.xml test-data/1NITROPYRENE.msp test-data/23DICHLOROPHENOL.msp test-data/245TRICHLOROPHENOL.msp test-data/246TRICHLOROPHENOL.msp test-data/24DICHLOROPHENOL.msp test-data/24DINITROPHENOL.msp test-data/25DICHLOROPHENOL.msp test-data/26DICHLOROPHENOL.msp test-data/34DICHLOROPHENOL.msp test-data/35DICHLOROPHENOL.msp test-data/sample_input.msp |
| diffstat | 13 files changed, 1493 insertions(+), 0 deletions(-) [+] |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/splitMSP.py Fri Mar 25 15:38:00 2022 +0000 @@ -0,0 +1,90 @@ +import argparse +import os +from typing import List + +from matchms import Spectrum +from matchms.exporting import save_as_msp +from matchms.importing import load_from_msp + + +def read_spectra(filename: str) -> List[Spectrum]: + """Read spectra from file. + + Args: + filename (str): Path to .msp file from which to load the spectra. + + Returns: + List[Spectrum]: Spectra contained in the file. + """ + return list(load_from_msp(filename, True)) + + +def get_spectra_names(spectra: list) -> List[str]: + """Read the keyword 'compound_name' from a spectra. + + Args: + spectra (list): List of individual spectra. + + Returns: + List[str]: List with 'compoud_name' of individual spectra. + """ + return [x.get("compound_name") for x in spectra] + + +def make_outdir(outdir: str): + """Create destination directory. + + Args: + outdir (str): Path to destination directory where split spectra files are generated. + """ + return os.mkdir(outdir) + + +def write_spectra(filename, outdir): + """Generates MSP files of individual spectra. Structure of filename is 'compound_name.msp'. + + Args: + filename (str): MSP file that contains the spectra. + outdir (str): Path to destination directory. + """ + spectra = read_spectra(filename) + names = get_spectra_names(spectra) + for i in range(len(spectra)): + outpath = assemble_outpath(names[i], outdir) + save_as_msp(spectra[i], outpath) + + +def assemble_outpath(name, outdir): + """Filter special chracteres from name. + + Args: + name (str): Name to be filetered. + outdir (str): Path to destination directory. + """ + filename = ''.join(filter(str.isalnum, name)) + outfile = str(filename) + ".msp" + outpath = os.path.join(outdir, outfile) + return outpath + + +def split_spectra(filename, outdir): + """Save individual MSP spectra files in the destination directory. + + Args: + filename (str): MSP file that contains the spectra. + outdir (str): Path to destination directory where split spectra files are saved. + """ + make_outdir(outdir) + return write_spectra(filename, outdir) + + +listarg = argparse.ArgumentParser() +listarg.add_argument('--filename', type=str) +listarg.add_argument('--outdir', type=str) +args = listarg.parse_args() +outdir = args.outdir +filename = args.filename + + +if __name__ == "__main__": + split_spectra(filename, outdir)
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/splitMSP.xml Fri Mar 25 15:38:00 2022 +0000 @@ -0,0 +1,56 @@ +<tool id="splitmsp" name="Split MSP Spectra" version="0.1.0" python_template_version="3.5"> + <creator> + <person + givenName="Wudmir" + familyName="Rojas" + url="https://github.com/wverastegui" + identifier="0000-0001-7036-9987" /> + <person + givenName="Helge" + familyName="Hecht" + url="https://github.com/hechth" + identifier="0000-0001-6744-996X" /> + <organization + url="https://www.recetox.muni.cz/" + email="GalaxyToolsDevelopmentandDeployment@space.muni.cz" + name="RECETOX MUNI"/> + </creator> + <description>Split MSP spectra file</description> + <requirements> + <requirement type="package" version="0.14.0">matchms</requirement> + </requirements> + <command detect_errors="exit_code"><![CDATA[ + python3 '$__tool_directory__/splitMSP.py' + --filename '$msp_input' + --outdir 'output' + ]]></command> + <inputs> + <param type="data" name="msp_input" format="msp" + help="Use keyword 'compound_name', 'compoundname' or 'name' to identify individual spectra."/> + </inputs> + <outputs> + <collection format="msp" name="sample" type="list"> + <discover_datasets pattern="__designation_and_ext__" ext="msp" directory="output"/> + </collection > + </outputs> + <tests> + <test> + <param name="msp_input" value="sample_input.msp" /> + <output_collection name="sample" type="list"> + <element name="1NITROPYRENE" file="1NITROPYRENE.msp" ftype="msp" compare="contains"/> + <element name="35DICHLOROPHENOL" file="35DICHLOROPHENOL.msp" ftype="msp" compare="contains"/> + <element name="34DICHLOROPHENOL" file="34DICHLOROPHENOL.msp" ftype="msp" compare="contains"/> + <element name="26DICHLOROPHENOL" file="26DICHLOROPHENOL.msp" ftype="msp" compare="contains"/> + <element name="25DICHLOROPHENOL" file="25DICHLOROPHENOL.msp" ftype="msp" compare="contains"/> + <element name="24DINITROPHENOL" file="24DINITROPHENOL.msp" ftype="msp" compare="contains"/> + <element name="24DICHLOROPHENOL" file="24DICHLOROPHENOL.msp" ftype="msp" compare="contains"/> + <element name="246TRICHLOROPHENOL" file="246TRICHLOROPHENOL.msp" ftype="msp" compare="contains"/> + <element name="245TRICHLOROPHENOL" file="245TRICHLOROPHENOL.msp" ftype="msp" compare="contains"/> + <element name="23DICHLOROPHENOL" file="23DICHLOROPHENOL.msp" ftype="msp" compare="contains"/> + </output_collection> + </test> + </tests> + <help><![CDATA[ + Splitmsp handles input/output files in MSP format using the matchms.importing and matchms.exporting modules (https://matchms.readthedocs.io/en/latest/index.html). + ]]></help> +</tool> \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/1NITROPYRENE.msp Fri Mar 25 15:38:00 2022 +0000 @@ -0,0 +1,100 @@ +SYNONYM: 1-NITROPYRENE +DB#: JP000001 +INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N +MW: 247.063328528 +FORMULA: C16H9NO2 +ACCESSION: JP000001 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: [O-1][N+1](=O)c(c4)c(c1)c(c3c4)c(c2cc3)c(ccc2)c1 +INCHI: InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H +SMILES_2: [H]C=1C([H])=C2C([H])=C([H])C3=C([H])C([H])=C(C=4C([H])=C([H])C(C1[H])=C2C34)N(=O)=O +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335755 +MOLECULAR_FORMULA: C16H9NO2 +TOTAL_EXACT_MASS: 247.063328528 +COMPOUND_NAME: 1-NITROPYRENE +PRECURSOR_MZ: 0 +PARENT_MASS: 247.06333 +NUM PEAKS: 75 +51.0 2.66 +55.0 8.0 +57.0 7.33 +58.0 1.33 +59.0 1.33 +60.0 14.0 +61.0 1.33 +62.0 3.33 +63.0 3.33 +66.0 1.33 +68.0 8.66 +70.0 2.0 +72.0 5.33 +73.0 7.33 +74.0 3.33 +75.0 2.66 +76.0 2.0 +78.0 1.33 +80.0 4.0 +81.0 2.0 +82.0 1.33 +83.0 3.33 +86.0 12.66 +87.0 8.66 +92.0 2.0 +93.0 10.0 +94.0 6.0 +98.0 14.66 +99.0 83.33 +100.0 60.66 +104.0 4.0 +107.0 1.33 +108.0 1.33 +110.0 3.33 +112.0 1.33 +113.0 1.33 +115.0 1.33 +116.0 1.33 +120.0 1.33 +122.0 4.0 +123.0 2.66 +124.0 2.66 +125.0 2.0 +126.0 1.33 +134.0 1.33 +135.0 2.0 +137.0 1.33 +147.0 1.33 +149.0 2.0 +150.0 4.66 +151.0 3.33 +159.0 2.0 +162.0 2.0 +163.0 2.66 +173.0 2.0 +174.0 8.66 +175.0 4.66 +177.0 2.0 +187.0 5.33 +188.0 4.66 +189.0 56.66 +190.0 12.0 +191.0 16.66 +198.0 10.66 +199.0 9.33 +200.0 72.66 +201.0 99.99 +202.0 16.0 +203.0 1.33 +207.0 1.33 +214.0 1.33 +217.0 25.33 +218.0 5.33 +247.0 52.66 +248.0 10.16 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/23DICHLOROPHENOL.msp Fri Mar 25 15:38:00 2022 +0000 @@ -0,0 +1,67 @@ +SYNONYM: 2,3-DICHLOROPHENOL +DB#: JP000006 +INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N +MW: 161.963920108 +FORMULA: C6H4Cl2O +ACCESSION: JP000006 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Oc(c1)c(Cl)c(Cl)cc1 +INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H +SMILES_2: [H]OC=1C([H])=C([H])C([H])=C(Cl)C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335870 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 2,3-DICHLOROPHENOL +PRECURSOR_MZ: 0 +PARENT_MASS: 161.96392 +NUM PEAKS: 42 +51.0 4.43 +53.0 10.39 +60.0 9.21 +61.0 24.93 +62.0 43.19 +63.0 99.99 +64.0 12.57 +65.0 4.81 +66.0 3.39 +71.0 3.67 +72.0 15.34 +73.0 25.07 +74.0 11.84 +75.0 8.79 +81.0 4.78 +82.0 3.25 +83.0 2.63 +84.0 3.87 +85.0 2.49 +87.0 5.09 +89.0 2.21 +91.0 6.02 +96.0 3.11 +97.0 12.05 +98.0 35.88 +99.0 22.09 +100.0 13.5 +101.0 6.26 +107.0 3.33 +109.0 2.73 +125.0 3.11 +126.0 59.16 +127.0 5.61 +128.0 19.32 +133.0 5.33 +135.0 2.84 +161.0 2.52 +162.0 68.96 +163.0 6.51 +164.0 51.64 +165.0 2.9 +166.0 7.58 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/245TRICHLOROPHENOL.msp Fri Mar 25 15:38:00 2022 +0000 @@ -0,0 +1,90 @@ +SYNONYM: 2,4,5-TRICHLOROPHENOL +DB#: JP000009 +INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N +MW: 195.924947756 +FORMULA: C6H3Cl3O +ACCESSION: JP000009 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Oc(c1)c(Cl)cc(Cl)c(Cl)1 +INCHI: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H +SMILES_2: [H]OC1=C([H])C(Cl)=C(Cl)C([H])=C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210336033 +MOLECULAR_FORMULA: C6H3Cl3O +TOTAL_EXACT_MASS: 195.924947756 +COMPOUND_NAME: 2,4,5-TRICHLOROPHENOL +PRECURSOR_MZ: 0 +PARENT_MASS: 195.92495 +NUM PEAKS: 65 +51.0 2.58 +53.0 14.73 +59.0 2.03 +60.0 12.75 +61.0 30.62 +62.0 36.79 +63.0 19.11 +64.0 2.15 +65.0 5.23 +66.0 13.42 +67.0 7.46 +69.0 2.46 +71.0 6.55 +72.0 13.85 +73.0 16.02 +74.0 7.55 +75.0 4.47 +79.0 2.34 +80.0 8.06 +81.0 5.21 +82.0 3.22 +83.0 7.1 +84.0 6.05 +85.0 6.38 +86.0 2.53 +87.0 3.44 +89.0 1.93 +95.0 3.8 +96.0 33.63 +97.0 67.27 +98.0 25.02 +99.0 31.7 +100.0 5.86 +106.0 2.03 +107.0 8.66 +108.0 3.94 +109.0 6.55 +131.0 12.51 +132.0 48.06 +133.0 32.0 +134.0 33.42 +135.0 18.37 +136.0 6.55 +137.0 2.96 +149.0 6.48 +151.0 3.39 +160.0 10.69 +161.0 4.76 +162.0 10.76 +163.0 3.58 +164.0 3.61 +167.0 4.06 +169.0 3.89 +177.0 4.76 +179.0 2.94 +192.0 6.69 +194.0 4.64 +195.0 6.79 +196.0 99.99 +197.0 11.45 +198.0 92.58 +199.0 7.82 +200.0 29.54 +201.0 2.08 +202.0 3.15 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/246TRICHLOROPHENOL.msp Fri Mar 25 15:38:00 2022 +0000 @@ -0,0 +1,91 @@ +SYNONYM: 2,4,6-TRICHLOROPHENOL +DB#: JP000010 +INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N +MW: 195.924947756 +FORMULA: C6H3Cl3O +ACCESSION: JP000010 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Clc(c1)cc(Cl)c(O)c(Cl)1 +INCHI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H +SMILES_2: [H]OC=1C(Cl)=C([H])C(Cl)=C([H])C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210336053 +MOLECULAR_FORMULA: C6H3Cl3O +TOTAL_EXACT_MASS: 195.924947756 +COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL +PRECURSOR_MZ: 0 +PARENT_MASS: 195.92495 +NUM PEAKS: 66 +53.0 14.63 +55.0 2.49 +57.0 2.2 +60.0 12.21 +61.0 32.06 +62.0 42.22 +63.0 36.9 +64.0 4.32 +65.0 8.43 +66.0 23.0 +67.0 12.65 +68.0 2.71 +71.0 6.78 +72.0 13.68 +73.0 17.64 +74.0 8.84 +75.0 5.57 +80.0 9.94 +81.0 8.84 +82.0 4.21 +83.0 8.62 +84.0 6.16 +85.0 5.83 +87.0 3.92 +89.0 2.2 +90.0 2.89 +91.0 2.09 +95.0 4.84 +96.0 34.11 +97.0 70.76 +98.0 39.72 +99.0 38.18 +100.0 10.63 +101.0 2.64 +106.0 2.45 +107.0 9.09 +108.0 3.77 +109.0 7.22 +111.0 2.23 +125.0 3.44 +126.0 8.91 +127.0 2.05 +128.0 3.52 +131.0 18.48 +132.0 57.96 +133.0 22.12 +134.0 40.71 +135.0 10.45 +136.0 7.81 +160.0 31.84 +161.0 5.2 +162.0 50.47 +163.0 5.2 +164.0 22.81 +166.0 5.57 +167.0 4.1 +168.0 2.56 +169.0 3.63 +195.0 3.59 +196.0 99.99 +197.0 9.68 +198.0 91.34 +199.0 7.07 +200.0 28.42 +201.0 2.09 +202.0 3.04 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/24DICHLOROPHENOL.msp Fri Mar 25 15:38:00 2022 +0000 @@ -0,0 +1,62 @@ +SYNONYM: 2,4-DICHLOROPHENOL +DB#: JP000007 +INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N +MW: 161.963920108 +FORMULA: C6H4Cl2O +ACCESSION: JP000007 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Oc(c1)c(Cl)cc(Cl)c1 +INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H +SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335864 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 2,4-DICHLOROPHENOL +PRECURSOR_MZ: 0 +PARENT_MASS: 161.96392 +NUM PEAKS: 37 +51.0 3.07 +53.0 12.34 +60.0 6.21 +61.0 19.31 +62.0 35.08 +63.0 99.99 +64.0 10.24 +66.0 2.25 +71.0 3.05 +72.0 10.59 +73.0 19.52 +74.0 8.59 +75.0 6.44 +81.0 6.82 +82.0 4.45 +83.0 2.77 +84.0 2.03 +91.0 2.34 +96.0 3.78 +97.0 31.79 +98.0 38.03 +99.0 21.59 +100.0 13.06 +101.0 4.67 +125.0 4.82 +126.0 20.32 +127.0 3.76 +128.0 7.38 +133.0 4.02 +134.0 2.72 +135.0 2.64 +161.0 19.22 +162.0 94.19 +163.0 15.34 +164.0 55.32 +165.0 5.54 +166.0 9.19 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/24DINITROPHENOL.msp Fri Mar 25 15:38:00 2022 +0000 @@ -0,0 +1,89 @@ +SYNONYM: 2,4-DINITROPHENOL +DB#: JP000002 +INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N +MW: 184.01202122799998 +FORMULA: C6H4N2O5 +ACCESSION: JP000002 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: [O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c1 +INCHI: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H +SMILES_2: [H]OC1=C([H])C([H])=C(C([H])=C1N(=O)=O)N(=O)=O +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335764 +MOLECULAR_FORMULA: C6H4N2O5 +TOTAL_EXACT_MASS: 184.01202122799998 +COMPOUND_NAME: 2,4-DINITROPHENOL +PRECURSOR_MZ: 0 +PARENT_MASS: 184.01202 +NUM PEAKS: 64 +51.0 27.22 +52.0 19.9 +53.0 61.8 +54.0 6.76 +55.0 13.95 +56.0 3.86 +57.0 11.52 +60.0 6.43 +61.0 13.38 +62.0 36.19 +63.0 61.37 +64.0 26.2 +65.0 6.74 +66.0 5.1 +67.0 7.43 +68.0 10.32 +69.0 29.16 +70.0 5.53 +71.0 6.11 +73.0 4.14 +74.0 3.92 +75.0 3.49 +76.0 4.33 +77.0 6.21 +78.0 5.1 +79.0 35.07 +80.0 9.85 +81.0 16.0 +82.0 5.37 +83.0 6.13 +84.0 2.96 +85.0 3.0 +90.0 12.01 +91.0 53.25 +92.0 28.32 +93.0 18.25 +94.0 3.51 +95.0 6.41 +96.0 5.43 +97.0 5.12 +98.0 2.43 +105.0 3.76 +106.0 6.35 +107.0 38.97 +108.0 7.11 +109.0 3.98 +111.0 2.63 +120.0 2.12 +121.0 4.45 +122.0 4.0 +123.0 3.14 +126.0 2.12 +136.0 2.77 +137.0 3.14 +138.0 3.55 +149.0 4.12 +153.0 4.02 +154.0 39.3 +155.0 3.16 +168.0 3.29 +183.0 3.26 +184.0 99.99 +185.0 8.17 +186.0 1.34 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/25DICHLOROPHENOL.msp Fri Mar 25 15:38:00 2022 +0000 @@ -0,0 +1,69 @@ +SYNONYM: 2,5-DICHLOROPHENOL +DB#: JP000004 +INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N +MW: 161.963920108 +FORMULA: C6H4Cl2O +ACCESSION: JP000004 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Oc(c1)c(Cl)ccc(Cl)1 +INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H +SMILES_2: [H]OC1=C([H])C(Cl)=C([H])C([H])=C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335825 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 2,5-DICHLOROPHENOL +PRECURSOR_MZ: 0 +PARENT_MASS: 161.96392 +NUM PEAKS: 44 +51.0 5.05 +52.0 2.29 +53.0 22.87 +59.0 3.69 +60.0 16.58 +61.0 33.26 +62.0 62.1 +63.0 99.99 +64.0 11.61 +65.0 2.73 +66.0 4.11 +71.0 2.98 +72.0 12.03 +73.0 32.28 +74.0 12.69 +75.0 11.42 +81.0 6.65 +82.0 4.64 +83.0 3.82 +84.0 3.02 +85.0 2.81 +87.0 2.86 +89.0 2.17 +90.0 2.05 +91.0 6.28 +96.0 3.57 +97.0 15.64 +98.0 39.0 +99.0 33.72 +100.0 13.84 +101.0 10.87 +126.0 9.01 +127.0 3.11 +128.0 3.25 +133.0 6.28 +134.0 4.28 +135.0 4.21 +136.0 2.59 +161.0 11.74 +162.0 89.04 +163.0 12.37 +164.0 52.89 +165.0 4.62 +166.0 8.78 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/26DICHLOROPHENOL.msp Fri Mar 25 15:38:00 2022 +0000 @@ -0,0 +1,58 @@ +SYNONYM: 2,6-DICHLOROPHENOL +DB#: JP000005 +INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N +MW: 161.963920108 +FORMULA: C6H4Cl2O +ACCESSION: JP000005 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Clc(c1)c(O)c(Cl)cc1 +INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H +SMILES_2: [H]OC=1C(Cl)=C([H])C([H])=C([H])C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335848 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 2,6-DICHLOROPHENOL +PRECURSOR_MZ: 0 +PARENT_MASS: 161.96392 +NUM PEAKS: 33 +53.0 7.25 +60.0 3.0 +61.0 8.88 +62.0 17.84 +63.0 70.92 +64.0 8.02 +65.0 2.01 +72.0 5.48 +73.0 12.35 +74.0 4.63 +75.0 4.81 +81.0 6.73 +82.0 4.37 +83.0 2.09 +91.0 3.83 +97.0 7.27 +98.0 34.04 +99.0 15.04 +100.0 13.17 +101.0 4.37 +107.0 2.61 +125.0 2.01 +126.0 33.42 +127.0 3.34 +128.0 11.41 +133.0 3.34 +135.0 2.17 +161.0 2.35 +162.0 99.99 +163.0 8.23 +164.0 63.43 +165.0 4.35 +166.0 9.91 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/34DICHLOROPHENOL.msp Fri Mar 25 15:38:00 2022 +0000 @@ -0,0 +1,61 @@ +SYNONYM: 3,4-DICHLOROPHENOL +DB#: JP000003 +INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N +MW: 161.963920108 +FORMULA: C6H4Cl2O +ACCESSION: JP000003 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Oc(c1)cc(Cl)c(Cl)c1 +INCHI: InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H +SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H] +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335820 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 3,4-DICHLOROPHENOL +PRECURSOR_MZ: 0 +PARENT_MASS: 161.96392 +NUM PEAKS: 36 +51.0 2.25 +53.0 6.4 +60.0 4.13 +61.0 9.78 +62.0 20.36 +63.0 32.41 +64.0 5.58 +71.0 2.16 +72.0 8.31 +73.0 13.57 +74.0 6.23 +75.0 5.23 +81.0 8.28 +82.0 5.27 +83.0 2.81 +91.0 2.06 +97.0 6.25 +98.0 25.55 +99.0 33.74 +100.0 9.84 +101.0 12.32 +107.0 2.31 +109.0 2.08 +126.0 7.67 +127.0 3.67 +128.0 2.81 +133.0 5.09 +134.0 7.44 +135.0 3.61 +136.0 4.75 +161.0 3.6 +162.0 99.99 +163.0 8.7 +164.0 62.28 +165.0 4.54 +166.0 9.78 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/35DICHLOROPHENOL.msp Fri Mar 25 15:38:00 2022 +0000 @@ -0,0 +1,57 @@ +SYNONYM: 3,5-DICHLOROPHENOL +DB#: JP000008 +INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N +MW: 161.963920108 +FORMULA: C6H4Cl2O +ACCESSION: JP000008 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Oc(c1)cc(Cl)cc(Cl)1 +INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H +SMILES_2: [H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H] +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210336053 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 3,5-DICHLOROPHENOL +PRECURSOR_MZ: 0 +PARENT_MASS: 161.96392 +NUM PEAKS: 32 +51.0 1.24 +53.0 4.19 +60.0 3.61 +61.0 8.59 +62.0 16.38 +63.0 31.53 +64.0 4.94 +72.0 4.88 +73.0 10.01 +74.0 4.53 +75.0 3.92 +81.0 6.85 +82.0 4.37 +83.0 2.46 +97.0 7.3 +98.0 27.86 +99.0 28.43 +100.0 10.31 +101.0 9.88 +126.0 8.1 +127.0 4.51 +128.0 3.3 +133.0 4.08 +134.0 6.58 +135.0 2.96 +136.0 4.15 +161.0 3.31 +162.0 99.99 +163.0 8.57 +164.0 60.06 +165.0 4.43 +166.0 9.68 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/sample_input.msp Fri Mar 25 15:38:00 2022 +0000 @@ -0,0 +1,603 @@ +Name: 1-NITROPYRENE +Synonym: 1-NITROPYRENE +DB#: JP000001 +InChIKey: ALRLPDGCPYIVHP-UHFFFAOYSA-N +MW: 247.063328528 +Formula: C16H9NO2 +PrecursorMZ: 0 +Comments: "accession=JP000001" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=247.06333" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335755" "SMILES=[O-1][N+1](=O)c(c4)c(c1)c(c3c4)c(c2cc3)c(ccc2)c1" "InChI=InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H" "molecular formula=C16H9NO2" "total exact mass=247.063328528" "SMILES=[H]C=1C([H])=C2C([H])=C([H])C3=C([H])C([H])=C(C=4C([H])=C([H])C(C1[H])=C2C34)N(=O)=O" "InChIKey=ALRLPDGCPYIVHP-UHFFFAOYSA-N" +Num Peaks: 75 +51 2.66 +55 8 +57 7.33 +58 1.33 +59 1.33 +60 14 +61 1.33 +62 3.33 +63 3.33 +66 1.33 +68 8.66 +70 2 +72 5.33 +73 7.33 +74 3.33 +75 2.66 +76 2 +78 1.33 +80 4 +81 2 +82 1.33 +83 3.33 +86 12.66 +87 8.66 +92 2 +93 10 +94 6 +98 14.66 +99 83.33 +100 60.66 +104 4 +107 1.33 +108 1.33 +110 3.33 +112 1.33 +113 1.33 +115 1.33 +116 1.33 +120 1.33 +122 4 +123 2.66 +124 2.66 +125 2 +126 1.33 +134 1.33 +135 2 +137 1.33 +147 1.33 +149 2 +150 4.66 +151 3.33 +159 2 +162 2 +163 2.66 +173 2 +174 8.66 +175 4.66 +177 2 +187 5.33 +188 4.66 +189 56.66 +190 12 +191 16.66 +198 10.66 +199 9.33 +200 72.66 +201 99.99 +202 16 +203 1.33 +207 1.33 +214 1.33 +217 25.33 +218 5.33 +247 52.66 +248 10.16 + + +Name: 2,4-DINITROPHENOL +Synonym: 2,4-DINITROPHENOL +DB#: JP000002 +InChIKey: UFBJCMHMOXMLKC-UHFFFAOYSA-N +MW: 184.01202122799998 +Formula: C6H4N2O5 +PrecursorMZ: 0 +Comments: "accession=JP000002" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=184.01202" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335764" "SMILES=[O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c1" "InChI=InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H" "molecular formula=C6H4N2O5" "total exact mass=184.01202122799998" "SMILES=[H]OC1=C([H])C([H])=C(C([H])=C1N(=O)=O)N(=O)=O" "InChIKey=UFBJCMHMOXMLKC-UHFFFAOYSA-N" +Num Peaks: 64 +51 27.22 +52 19.9 +53 61.8 +54 6.76 +55 13.95 +56 3.86 +57 11.52 +60 6.43 +61 13.38 +62 36.19 +63 61.37 +64 26.2 +65 6.74 +66 5.1 +67 7.43 +68 10.32 +69 29.16 +70 5.53 +71 6.11 +73 4.14 +74 3.92 +75 3.49 +76 4.33 +77 6.21 +78 5.1 +79 35.07 +80 9.85 +81 16 +82 5.37 +83 6.13 +84 2.96 +85 3 +90 12.01 +91 53.25 +92 28.32 +93 18.25 +94 3.51 +95 6.41 +96 5.43 +97 5.12 +98 2.43 +105 3.76 +106 6.35 +107 38.97 +108 7.11 +109 3.98 +111 2.63 +120 2.12 +121 4.45 +122 4 +123 3.14 +126 2.12 +136 2.77 +137 3.14 +138 3.55 +149 4.12 +153 4.02 +154 39.3 +155 3.16 +168 3.29 +183 3.26 +184 99.99 +185 8.17 +186 1.34 + + +Name: 3,4-DICHLOROPHENOL +Synonym: 3,4-DICHLOROPHENOL +DB#: JP000003 +InChIKey: WDNBURPWRNALGP-UHFFFAOYSA-N +MW: 161.963920108 +Formula: C6H4Cl2O +PrecursorMZ: 0 +Comments: "accession=JP000003" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335820" "SMILES=Oc(c1)cc(Cl)c(Cl)c1" "InChI=InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H]" "InChIKey=WDNBURPWRNALGP-UHFFFAOYSA-N" +Num Peaks: 36 +51 2.25 +53 6.4 +60 4.13 +61 9.78 +62 20.36 +63 32.41 +64 5.58 +71 2.16 +72 8.31 +73 13.57 +74 6.23 +75 5.23 +81 8.28 +82 5.27 +83 2.81 +91 2.06 +97 6.25 +98 25.55 +99 33.74 +100 9.84 +101 12.32 +107 2.31 +109 2.08 +126 7.67 +127 3.67 +128 2.81 +133 5.09 +134 7.44 +135 3.61 +136 4.75 +161 3.6 +162 99.99 +163 8.7 +164 62.28 +165 4.54 +166 9.78 + + +Name: 2,5-DICHLOROPHENOL +Synonym: 2,5-DICHLOROPHENOL +DB#: JP000004 +InChIKey: RANCECPPZPIPNO-UHFFFAOYSA-N +MW: 161.963920108 +Formula: C6H4Cl2O +PrecursorMZ: 0 +Comments: "accession=JP000004" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335825" "SMILES=Oc(c1)c(Cl)ccc(Cl)1" "InChI=InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC1=C([H])C(Cl)=C([H])C([H])=C1Cl" "InChIKey=RANCECPPZPIPNO-UHFFFAOYSA-N" +Num Peaks: 44 +51 5.05 +52 2.29 +53 22.87 +59 3.69 +60 16.58 +61 33.26 +62 62.1 +63 99.99 +64 11.61 +65 2.73 +66 4.11 +71 2.98 +72 12.03 +73 32.28 +74 12.69 +75 11.42 +81 6.65 +82 4.64 +83 3.82 +84 3.02 +85 2.81 +87 2.86 +89 2.17 +90 2.05 +91 6.28 +96 3.57 +97 15.64 +98 39 +99 33.72 +100 13.84 +101 10.87 +126 9.01 +127 3.11 +128 3.25 +133 6.28 +134 4.28 +135 4.21 +136 2.59 +161 11.74 +162 89.04 +163 12.37 +164 52.89 +165 4.62 +166 8.78 + + +Name: 2,6-DICHLOROPHENOL +Synonym: 2,6-DICHLOROPHENOL +DB#: JP000005 +InChIKey: HOLHYSJJBXSLMV-UHFFFAOYSA-N +MW: 161.963920108 +Formula: C6H4Cl2O +PrecursorMZ: 0 +Comments: "accession=JP000005" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335848" "SMILES=Clc(c1)c(O)c(Cl)cc1" "InChI=InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC=1C(Cl)=C([H])C([H])=C([H])C1Cl" "InChIKey=HOLHYSJJBXSLMV-UHFFFAOYSA-N" +Num Peaks: 33 +53 7.25 +60 3 +61 8.88 +62 17.84 +63 70.92 +64 8.02 +65 2.01 +72 5.48 +73 12.35 +74 4.63 +75 4.81 +81 6.73 +82 4.37 +83 2.09 +91 3.83 +97 7.27 +98 34.04 +99 15.04 +100 13.17 +101 4.37 +107 2.61 +125 2.01 +126 33.42 +127 3.34 +128 11.41 +133 3.34 +135 2.17 +161 2.35 +162 99.99 +163 8.23 +164 63.43 +165 4.35 +166 9.91 + + +Name: 2,3-DICHLOROPHENOL +Synonym: 2,3-DICHLOROPHENOL +DB#: JP000006 +InChIKey: UMPSXRYVXUPCOS-UHFFFAOYSA-N +MW: 161.963920108 +Formula: C6H4Cl2O +PrecursorMZ: 0 +Comments: "accession=JP000006" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335870" "SMILES=Oc(c1)c(Cl)c(Cl)cc1" "InChI=InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC=1C([H])=C([H])C([H])=C(Cl)C1Cl" "InChIKey=UMPSXRYVXUPCOS-UHFFFAOYSA-N" +Num Peaks: 42 +51 4.43 +53 10.39 +60 9.21 +61 24.93 +62 43.19 +63 99.99 +64 12.57 +65 4.81 +66 3.39 +71 3.67 +72 15.34 +73 25.07 +74 11.84 +75 8.79 +81 4.78 +82 3.25 +83 2.63 +84 3.87 +85 2.49 +87 5.09 +89 2.21 +91 6.02 +96 3.11 +97 12.05 +98 35.88 +99 22.09 +100 13.5 +101 6.26 +107 3.33 +109 2.73 +125 3.11 +126 59.16 +127 5.61 +128 19.32 +133 5.33 +135 2.84 +161 2.52 +162 68.96 +163 6.51 +164 51.64 +165 2.9 +166 7.58 + + +Name: 2,4-DICHLOROPHENOL +Synonym: 2,4-DICHLOROPHENOL +DB#: JP000007 +InChIKey: HFZWRUODUSTPEG-UHFFFAOYSA-N +MW: 161.963920108 +Formula: C6H4Cl2O +PrecursorMZ: 0 +Comments: "accession=JP000007" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335864" "SMILES=Oc(c1)c(Cl)cc(Cl)c1" "InChI=InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl" "InChIKey=HFZWRUODUSTPEG-UHFFFAOYSA-N" +Num Peaks: 37 +51 3.07 +53 12.34 +60 6.21 +61 19.31 +62 35.08 +63 99.99 +64 10.24 +66 2.25 +71 3.05 +72 10.59 +73 19.52 +74 8.59 +75 6.44 +81 6.82 +82 4.45 +83 2.77 +84 2.03 +91 2.34 +96 3.78 +97 31.79 +98 38.03 +99 21.59 +100 13.06 +101 4.67 +125 4.82 +126 20.32 +127 3.76 +128 7.38 +133 4.02 +134 2.72 +135 2.64 +161 19.22 +162 94.19 +163 15.34 +164 55.32 +165 5.54 +166 9.19 + + +Name: 3,5-DICHLOROPHENOL +Synonym: 3,5-DICHLOROPHENOL +DB#: JP000008 +InChIKey: VPOMSPZBQMDLTM-UHFFFAOYSA-N +MW: 161.963920108 +Formula: C6H4Cl2O +PrecursorMZ: 0 +Comments: "accession=JP000008" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210336053" "SMILES=Oc(c1)cc(Cl)cc(Cl)1" "InChI=InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H]" "InChIKey=VPOMSPZBQMDLTM-UHFFFAOYSA-N" +Num Peaks: 32 +51 1.24 +53 4.19 +60 3.61 +61 8.59 +62 16.38 +63 31.53 +64 4.94 +72 4.88 +73 10.01 +74 4.53 +75 3.92 +81 6.85 +82 4.37 +83 2.46 +97 7.3 +98 27.86 +99 28.43 +100 10.31 +101 9.88 +126 8.1 +127 4.51 +128 3.3 +133 4.08 +134 6.58 +135 2.96 +136 4.15 +161 3.31 +162 99.99 +163 8.57 +164 60.06 +165 4.43 +166 9.68 + + +Name: 2,4,5-TRICHLOROPHENOL +Synonym: 2,4,5-TRICHLOROPHENOL +DB#: JP000009 +InChIKey: LHJGJYXLEPZJPM-UHFFFAOYSA-N +MW: 195.924947756 +Formula: C6H3Cl3O +PrecursorMZ: 0 +Comments: "accession=JP000009" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=195.92495" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210336033" "SMILES=Oc(c1)c(Cl)cc(Cl)c(Cl)1" "InChI=InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H" "molecular formula=C6H3Cl3O" "total exact mass=195.924947756" "SMILES=[H]OC1=C([H])C(Cl)=C(Cl)C([H])=C1Cl" "InChIKey=LHJGJYXLEPZJPM-UHFFFAOYSA-N" +Num Peaks: 65 +51 2.58 +53 14.73 +59 2.03 +60 12.75 +61 30.62 +62 36.79 +63 19.11 +64 2.15 +65 5.23 +66 13.42 +67 7.46 +69 2.46 +71 6.55 +72 13.85 +73 16.02 +74 7.55 +75 4.47 +79 2.34 +80 8.06 +81 5.21 +82 3.22 +83 7.1 +84 6.05 +85 6.38 +86 2.53 +87 3.44 +89 1.93 +95 3.8 +96 33.63 +97 67.27 +98 25.02 +99 31.7 +100 5.86 +106 2.03 +107 8.66 +108 3.94 +109 6.55 +131 12.51 +132 48.06 +133 32 +134 33.42 +135 18.37 +136 6.55 +137 2.96 +149 6.48 +151 3.39 +160 10.69 +161 4.76 +162 10.76 +163 3.58 +164 3.61 +167 4.06 +169 3.89 +177 4.76 +179 2.94 +192 6.69 +194 4.64 +195 6.79 +196 99.99 +197 11.45 +198 92.58 +199 7.82 +200 29.54 +201 2.08 +202 3.15 + + +Name: 2,4,6-TRICHLOROPHENOL +Synonym: 2,4,6-TRICHLOROPHENOL +DB#: JP000010 +InChIKey: LINPIYWFGCPVIE-UHFFFAOYSA-N +MW: 195.924947756 +Formula: C6H3Cl3O +PrecursorMZ: 0 +Comments: "accession=JP000010" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=195.92495" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210336053" "SMILES=Clc(c1)cc(Cl)c(O)c(Cl)1" "InChI=InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H" "molecular formula=C6H3Cl3O" "total exact mass=195.924947756" "SMILES=[H]OC=1C(Cl)=C([H])C(Cl)=C([H])C1Cl" "InChIKey=LINPIYWFGCPVIE-UHFFFAOYSA-N" +Num Peaks: 66 +53 14.63 +55 2.49 +57 2.2 +60 12.21 +61 32.06 +62 42.22 +63 36.9 +64 4.32 +65 8.43 +66 23 +67 12.65 +68 2.71 +71 6.78 +72 13.68 +73 17.64 +74 8.84 +75 5.57 +80 9.94 +81 8.84 +82 4.21 +83 8.62 +84 6.16 +85 5.83 +87 3.92 +89 2.2 +90 2.89 +91 2.09 +95 4.84 +96 34.11 +97 70.76 +98 39.72 +99 38.18 +100 10.63 +101 2.64 +106 2.45 +107 9.09 +108 3.77 +109 7.22 +111 2.23 +125 3.44 +126 8.91 +127 2.05 +128 3.52 +131 18.48 +132 57.96 +133 22.12 +134 40.71 +135 10.45 +136 7.81 +160 31.84 +161 5.2 +162 50.47 +163 5.2 +164 22.81 +166 5.57 +167 4.1 +168 2.56 +169 3.63 +195 3.59 +196 99.99 +197 9.68 +198 91.34 +199 7.07 +200 28.42 +201 2.09 +202 3.04 +