ACCESSION: MSBNK-Eawag-EQ00026152
RECORD_TITLE: MCPA; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]-
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 261
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
CH$FORMULA: C9H9ClO3
CH$EXACT_MASS: 200.0240218
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$INSTRUMENT: Q Exactive Plus
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-220
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.456 min
MS$FOCUSED_ION: BASE_PEAK 199.0167
MS$FOCUSED_ION: PRECURSOR_M/Z 199.0167
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 244141507.79
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0006-0900000000-785e6fed695166fe084e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  141.0113 C7H6ClO- 1 141.0113 0.11
  155.0269 C8H8ClO- 1 155.0269 -0.09
  199.0166 C9H8ClO3- 1 199.0167 -0.57
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  141.0113 116014752 999
  155.0269 1166566.6 10
  199.0166 2706331.5 23
//
