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MassBank Record: MSBNK-LCSB-LU057956

MCPA; LC-ESI-QFT; MS2; CE: 90; R=17500; [M-H]-

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

ACCESSION: MSBNK-LCSB-LU057956
RECORD_TITLE: MCPA; LC-ESI-QFT; MS2; CE: 90; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 579
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4587
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4585
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: MCPA
CH$NAME: (4-Chloro-2-methylphenoxy)acetic acid
CH$NAME: 2-(4-chloro-2-methylphenoxy)acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H9ClO3
CH$EXACT_MASS: 200.0240
CH$SMILES: CC1=C(OCC(O)=O)C=CC(Cl)=C1
CH$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$LINK: CAS 94-74-6
CH$LINK: CHEBI 50099
CH$LINK: KEGG C18528
CH$LINK: PUBCHEM CID:7204
CH$LINK: INCHIKEY WHKUVVPPKQRRBV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6935

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.121 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 141.0113
MS$FOCUSED_ION: PRECURSOR_M/Z 199.0167
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10508720.65332
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2

PK$SPLASH: splash10-0006-0900000000-d6801958b4199ca108de
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0189 C3H3O- 1 55.0189 -1.25
  77.0397 C6H5- 1 77.0397 0.44
  95.0502 C6H7O- 1 95.0502 -0.5
  105.0346 C7H5O- 1 105.0346 -0.13
  121.0295 C7H5O2- 1 121.0295 0.07
  123.0453 C7H7O2- 1 123.0452 1.13
  141.0113 C7H6ClO- 1 141.0113 0.14
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  55.0189 8143.3 12
  77.0397 8751.9 13
  95.0502 6360.3 9
  105.0346 53382 79
  121.0295 76144.6 113
  123.0453 5969.5 8
  141.0113 667661.7 999
//

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