ACCESSION: MSBNK-MetaboLights-ML001651
RECORD_TITLE: 4-hydroxybenzaldehyde; 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 16

CH$NAME: 4-hydroxybenzaldehyde
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₆O₂
CH$EXACT_MASS: 122.0368
CH$SMILES: O=Cc1ccc(O)cc1
CH$IUPAC: InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
CH$LINK: CAS 123-08-0
CH$LINK: CHEBI 17597
CH$LINK: KEGG C00633
CH$LINK: PUBCHEM CID:126
CH$LINK: INCHIKEY RGHHSNMVTDWUBI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 123
CH$LINK: COMPTOX DTXSID8059552

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

MS$FOCUSED_ION: BASE_PEAK 121.0289
MS$FOCUSED_ION: PRECURSOR_M/Z 121.0295
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$SPLASH: splash10-00di-0900000000-99136b39c7ec11a7bbca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0345 C6H5O- 1 93.0346 -0.63
  108.0218 C6H4O2- 1 108.0217 1.41
  121.0294 C7H5O2- 1 121.0295 -0.52
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  93.0345 9046.1 1
  108.0218 19585.9 2
  121.0294 7666336.5 999
//