ACCESSION: MSBNK-Eawag-EQ00030752
RECORD_TITLE: 4-Chloro-2-methylphenol; 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 307

CH$NAME: 4-Chloro-2-methylphenol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₇ClO
CH$EXACT_MASS: 142.0185425
CH$SMILES: CC1=C(C=CC(=C1)Cl)O
CH$IUPAC: InChI=1S/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3
CH$LINK: CAS 1570-64-5
CH$LINK: CHEBI 1800
CH$LINK: KEGG C03359
CH$LINK: PUBCHEM CID:14855
CH$LINK: INCHIKEY RHPUJHQBPORFGV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 14165

AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-165
AC$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 7.843 min

MS$FOCUSED_ION: BASE_PEAK 141.011
MS$FOCUSED_ION: PRECURSOR_M/Z 141.0113
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 3.15.1.1

PK$SPLASH: splash10-0006-0900000000-7df756a0c74392414557
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
141.011 C7H6ClO- 1 141.0113 -1.66
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
141.011 3649163.8 999
//