ACCESSION: MSBNK-MetaboLights-ML001351
RECORD_TITLE: 3-hydroxybenzoic acid; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M-H]-
DATE: 2014.11.14
AUTHORS: Mark Earll, Stephan Beisken, EMBL-EBI
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2014, European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Hinxton, UK.
PUBLICATION: Beisken S et al (2014) Scientific Data, 1:140029, DOI:10.1038/sdata.2014.29. http://www.ebi.ac.uk/metabolights/MTBLS38
COMMENT: CONFIDENCE standard compound
COMMENT: ML_ID 13

CH$NAME: 3-hydroxybenzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₆O₃
CH$EXACT_MASS: 138.0317
CH$SMILES: O=C(O)c1cccc(O)c1
CH$IUPAC: InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
CH$LINK: CHEBI 30764
CH$LINK: KEGG C00587
CH$LINK: PUBCHEM CID:7420
CH$LINK: INCHIKEY IJFXRHURBJZNAO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7142
CH$LINK: COMPTOX DTXSID6021610

AC$INSTRUMENT: LTQ Orbitrap Velos Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME HSS T3 1.7 um, 2x150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 90/10 at 7.5 min, 0/100 at 10 min, 0/100 at 12 min, 100/0 at 18 min, 100/0 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 250 uL/min at 0 min, 400 uL/min at 7.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.3 min
AC$CHROMATOGRAPHY: SOLVENT A 0.2% Formic Acid
AC$CHROMATOGRAPHY: SOLVENT B 98/2/0.2 Acetonitrile/Water/Formic Acid

MS$FOCUSED_ION: BASE_PEAK 137.0246
MS$FOCUSED_ION: PRECURSOR_M/Z 137.0244
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 1.7.0

PK$SPLASH: splash10-000l-4900000000-81482c693c488ad8f4c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.019 C5H3O- 1 79.0189 0.27
  93.0345 C6H5O- 1 93.0346 -1.27
  95.0135 C5H3O2- 1 95.0139 -3.19
  108.0216 C6H4O2- 1 108.0217 -0.44
  109.0295 C6H5O2- 1 109.0295 -0.12
  124.0167 C6H4O3- 1 124.0166 0.95
  137.0242 C7H5O3- 1 137.0244 -1.59
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  79.019 2151.4 2
  93.0345 398117 533
  95.0135 1071.3 1
  108.0216 3672.5 4
  109.0295 5924.1 7
  124.0167 1256.1 1
  137.0242 745145.8 999
//