ACCESSION: MSBNK-Eawag-EQ00271002
RECORD_TITLE: MCPB; 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 2710

CH$NAME: MCPB
CH$NAME: 4-(4-chloro-2-methylphenoxy)butanoic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₃ClO₃
CH$EXACT_MASS: 228.055322
CH$SMILES: CC1=C(OCCCC(O)=O)C=CC(Cl)=C1
CH$IUPAC: InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)
CH$LINK: CAS 94-81-5
CH$LINK: CHEBI 81806
CH$LINK: KEGG C18529
CH$LINK: PUBCHEM CID:7207
CH$LINK: INCHIKEY LLWADFLAOKUBDR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6938

AC$INSTRUMENT: Q Exactive Plus
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250
AC$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 10.664 min

MS$FOCUSED_ION: BASE_PEAK 164.9846
MS$FOCUSED_ION: PRECURSOR_M/Z 229.0626
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4502198.41
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$SPLASH: splash10-00kr-9210000000-82670943539c2740c880
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0335 C4H5O+ 1 69.0335 0.3
  87.0441 C4H7O2+ 1 87.0441 0.67
  155.0258 C8H8ClO+ 1 155.0258 -0.11
  165.047 C10H10Cl+ 1 165.0466 2.7
  193.0417 C11H10ClO+ 1 193.0415 1.12
  211.0523 C11H12ClO2+ 1 211.052 1.45
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  69.0335 135302.7 603
  87.0441 223973.9 999
  155.0258 55939.7 249
  165.047 7473.6 33
  193.0417 44681 199
  211.0523 42919.5 191
//