ACCESSION: MSBNK-BGC_Munich-RP012801
RECORD_TITLE: Benzoic acid; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+
DATE: 2017.10.22
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 128

CH$NAME: Benzoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₇H₆O₂
CH$EXACT_MASS: 122.0368
CH$SMILES: OC(=O)c1ccccc1
CH$IUPAC: InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
CH$LINK: CAS 65-85-0
CH$LINK: CHEBI 30746
CH$LINK: KEGG C00180
CH$LINK: PUBCHEM CID:243
CH$LINK: INCHIKEY WPYMKLBDIGXBTP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 238
CH$LINK: COMPTOX DTXSID6020143

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.520 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 79.0537
MS$FOCUSED_ION: PRECURSOR_M/Z 123.0441
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-004i-9100000000-4e873be9fa14f0a98654
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  77.0381 402 9
  78.0424 78 1
  79.0537 42302 999
  95.0494 234 5
  105.0331 914 21
  106.0364 248 5
  123.0434 5364 126
//