ACCESSION: MSBNK-Keio_Univ-KO003682
RECORD_TITLE: Pyridoxal; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-0udi-0900000000-efa3bb6939a773839fa4
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  44.900 346535.0 5
  50.300 113861.5 2
  58.200 54455.5 1
  61.100 44554.5 1
  62.900 34653.5 1
  66.800 188119.0 3
  68.600 39604.0 1
  72.700 178218.0 2
  75.000 44554.5 1
  76.100 351485.5 5
  78.100 39604.0 1
  80.800 103960.5 1
  86.100 39604.0 1
  86.900 14851.5 1
  89.000 3207924.0 44
  91.200 59406.0 1
  93.000 39604.0 1
  94.000 1712873.0 24
  95.000 74257.5 1
  101.100 44554.5 1
  104.100 39604.0 1
  104.900 49505.0 1
  106.000 1168318.0 16
  107.000 133663.5 2
  109.200 1014852.5 14
  113.900 34653.5 1
  115.100 84158.5 1
  118.100 19802.0 1
  119.200 79208.0 1
  122.300 2153467.5 30
  123.000 193069.5 3
  132.000 54455.5 1
  133.200 341584.5 5
  136.200 663367.0 9
  138.300 14851.5 1
  140.100 24752.5 1
  148.100 59406.0 1
  150.200 72782251.0 999
  151.300 871288.0 12
  168.200 3450498.5 47
//