MassBank Record: ML000251

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(4-chloro-2-methylphenoxy)acetic acid; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: ML000251
RECORD_TITLE: (4-chloro-2-methylphenoxy)acetic acid; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M-H]-
DATE: 2014.11.14
AUTHORS: Mark Earll, Stephan Beisken, EMBL-EBI
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2014, European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Hinxton, UK.
PUBLICATION: Beisken S et al (2014) Scientific Data, 1:140029, DOI:10.1038/sdata.2014.29. http://www.ebi.ac.uk/metabolights/MTBLS38
COMMENT: CONFIDENCE standard compound
COMMENT: ML_ID 2

CH$NAME: 2-(4-chloro-2-methylphenoxy)acetic acid
CH$NAME: (4-chloro-2-methylphenoxy)acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H9ClO3
CH$EXACT_MASS: 200.0240000000000009094947017729282379150390625
CH$SMILES: Cc1cc(Cl)ccc1OCC(=O)O
CH$IUPAC: InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
CH$LINK: CHEBI 50099
CH$LINK: CHEMSPIDER 6935
CH$LINK: COMPTOX DTXSID4024195
CH$LINK: INCHIKEY WHKUVVPPKQRRBV-UHFFFAOYSA-N
CH$LINK: KEGG C18528
CH$LINK: PUBCHEM CID:7204

AC$INSTRUMENT: LTQ Orbitrap Velos Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME HSS T3 1.7 um, 2x150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 90/10 at 7.5 min, 0/100 at 10 min, 0/100 at 12 min, 100/0 at 18 min, 100/0 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 250 uL/min at 0 min, 400 uL/min at 7.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.3 min
AC$CHROMATOGRAPHY: SOLVENT A 0.2% Formic Acid
AC$CHROMATOGRAPHY: SOLVENT B 98/2/0.2 Acetonitrile/Water/Formic Acid

MS$FOCUSED_ION: BASE_PEAK 199.0169
MS$FOCUSED_ION: PRECURSOR_M/Z 199.0167
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.7.0

PK$SPLASH: splash10-0002-0900000000-6d9ed60e92ce60bf72b7
PK$ANNOTATION: 126.9955 C6H4ClO- 1 126.9956 -0.99
  141.9825 C6H3ClO2- 1 141.9827 -1.73
  169.9777 C7H3ClO3- 1 169.9776 0.53
  170.9853 C7H4ClO3- 1 170.9854 -0.73
  199.0165 C9H8ClO3- 1 199.0167 -1.18
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  126.9955 23797 14
  141.9825 3221 1
  169.9777 35659 21
  170.9853 218709.4 128
  199.0165 1694688.8 999
//