ACCESSION: MSBNK-MetaboLights-ML005851
RECORD_TITLE: vanillic 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 58

CH$NAME: vanillic acid
CH$NAME: 4-hydroxy-3-methoxybenzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₈O₄
CH$EXACT_MASS: 168.0423
CH$SMILES: COc1cc(C(=O)O)ccc1O
CH$IUPAC: InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)
CH$LINK: CHEBI 30816
CH$LINK: KEGG C06672
CH$LINK: PUBCHEM CID:8468
CH$LINK: INCHIKEY WKOLLVMJNQIZCI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8155
CH$LINK: COMPTOX DTXSID6059522

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$FOCUSED_ION: BASE_PEAK 167.0346
MS$FOCUSED_ION: PRECURSOR_M/Z 167.035
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$SPLASH: splash10-0gb9-0900000000-dd3e6c64d7b396190f33
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0187 C6H3O- 1 91.0189 -2.18
  95.0138 C5H3O2- 1 95.0139 -0.87
  95.0503 C6H7O- 1 95.0502 0.54
  99.0088 C4H3O3- 1 99.0088 0.02
  108.0217 C6H4O2- 1 108.0217 -0.07
  121.0297 C7H5O2- 1 121.0295 1.3
  123.045 C7H7O2- 1 123.0452 -1
  152.0113 C7H4O4- 1 152.0115 -1.03
  167.0348 C8H7O4- 1 167.035 -1.21
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  91.0187 75.6 1
  95.0138 81.8 1
  95.0503 61.7 1
  99.0088 69.9 1
  108.0217 4877.1 108
  121.0297 46.5 1
  123.045 8682.4 193
  152.0113 25133.4 559
  167.0348 44848.5 999
//