ACCESSION: MSBNK-Keio_Univ-KO003684
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 168
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00kf-9200000000-1970844d04848cfd3635
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  41.100 222772.5 28
  45.000 500000.5 63
  53.100 727723.5 91
  54.900 34653.5 4
  57.400 24752.5 3
  59.000 19802.0 2
  65.100 1524754.0 191
  67.000 6217828.0 781
  67.600 89109.0 11
  72.700 39604.0 5
  77.000 1896041.5 238
  77.700 356436.0 45
  79.100 1059407.0 133
  79.800 34653.5 4
  80.900 316832.0 40
  82.900 14851.5 2
  84.500 14851.5 2
  88.700 14851.5 2
  90.800 163366.5 21
  91.800 153465.5 19
  93.200 772278.0 97
  94.100 7955453.5 999
  95.100 183168.5 23
  95.400 49505.0 6
  106.100 1584160.0 199
  107.900 118812.0 15
  109.100 178218.0 22
  110.500 54455.5 7
  119.800 44554.5 6
  122.100 1465348.0 184
  135.700 133663.5 17
  138.400 94059.5 12
  148.400 232673.5 29
  150.100 1183169.5 149
//