ACCESSION: MSBNK-Keio_Univ-KO001579
RECORD_TITLE: Pyridoxal; LC-ESI-QQ; MS2; CE:40 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID P014

CH$NAME: Pyridoxal
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₉NO₃
CH$EXACT_MASS: 167.05824
CH$SMILES: OCc(c1)c(C=O)c(O)c(C)n1
CH$IUPAC: InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
CH$LINK: CAS 66-72-8
CH$LINK: CHEBI 17310
CH$LINK: CHEMPDB PXL
CH$LINK: KEGG C00250
CH$LINK: NIKKAJI J2.361B
CH$LINK: PUBCHEM SID:3549
CH$LINK: INCHIKEY RADKZDMFGJYCBB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4046020

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 166
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-2900000000-99577e7f4a39e47c5c42
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  44.700 39604.0 28
  45.800 29703.0 21
  58.000 49505.0 35
  74.700 24752.5 18
  78.800 193069.5 138
  80.200 34653.5 25
  91.800 108911.0 78
  93.100 99010.0 71
  106.300 113861.5 81
  106.800 133663.5 96
  108.000 1396041.0 999
  120.300 84158.5 60
  120.500 14851.5 11
  122.200 69307.0 50
  122.900 29703.0 21
  134.700 49505.0 35
  135.400 74257.5 53
  136.000 133663.5 96
//