MassBank Record: ML005951



 vanillin; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$LINK: CHEBI CHEBI:18346 CH$LINK: KEGG C00755 CH$LINK: PUBCHEM CID:1183 CH$LINK: INCHIKEY MWOOGOJBHIARFG-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 13860434
AC$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 //