ACCESSION: MSBNK-MetaboLights-ML005951
RECORD_TITLE: vanillin; 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 59

CH$NAME: vanillin
CH$NAME: 4-hydroxy-3-methoxybenzaldehyde
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₈O₃
CH$EXACT_MASS: 152.0473
CH$SMILES: COc1cc(C=O)ccc1O
CH$IUPAC: InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
CH$LINK: CAS 121-33-5
CH$LINK: CHEBI 18346
CH$LINK: KEGG C00755
CH$LINK: PUBCHEM CID:1183
CH$LINK: INCHIKEY MWOOGOJBHIARFG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13860434
CH$LINK: COMPTOX DTXSID0021969

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 9.5 min
AC$CHROMATOGRAPHY: SOLVENT A 0.2% Formic Acid
AC$CHROMATOGRAPHY: SOLVENT B 98/2/0.2 Acetonitrile/Water/Formic Acid

MS$FOCUSED_ION: BASE_PEAK 174.956
MS$FOCUSED_ION: PRECURSOR_M/Z 151.0401
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$SPLASH: splash10-0udr-0900000000-d67b08f1b4f6e90cd270
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.0504 C7H7O- 1 107.0502 1.14
  108.0218 C6H4O2- 1 108.0217 1.5
  109.0297 C6H5O2- 1 109.0295 1.9
  123.0453 C7H7O2- 1 123.0452 1.03
  136.0166 C7H4O3- 1 136.0166 0.2
  151.0401 C8H7O3- 1 151.0401 0.41
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  107.0504 215.9 1
  108.0218 806.3 5
  109.0297 159.6 1
  123.0453 203 1
  136.0166 136096.1 929
  151.0401 146251.1 999
//