ACCESSION: MSBNK-CASMI_2016-SM842156
RECORD_TITLE: MCPA; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 8421

CH$NAME: MCPA
CH$NAME: 2-(4-chloro-2-methylphenoxy)acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₉ClO₃
CH$EXACT_MASS: 200.02402
CH$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: CAS 94-74-6
CH$LINK: CHEBI 50099
CH$LINK: KEGG C18528
CH$LINK: PUBCHEM CID:7204
CH$LINK: INCHIKEY WHKUVVPPKQRRBV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6935
CH$LINK: COMPTOX DTXSID4024195

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.378 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 199.0167
MS$FOCUSED_ION: PRECURSOR_M/Z 199.0167
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0006-0900000000-317245194cfbfd9f6a04
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  125.016 C7H6Cl- 1 125.0164 -3.18
  140.0034 C7H5ClO- 1 140.0034 -0.28
  141.0112 C7H6ClO- 1 141.0113 -0.47
  155.027 C8H8ClO- 1 155.0269 0.24
  199.0168 C9H8ClO3- 1 199.0167 0.03
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  125.016 218311.6 5
  140.0034 87346.2 2
  141.0112 39279268 999
  155.027 343506.1 8
  199.0168 1239307.5 31
//