ACCESSION: MSBNK-Keio_Univ-KO003681
RECORD_TITLE: Pyridoxal; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-0gb9-0900000000-e646a99b0c1521d1c8dd
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  50.000 1262377.5 17
  64.300 64356.5 1
  68.100 257426.0 3
  75.200 59406.0 1
  76.000 613862.0 8
  78.100 866337.5 11
  82.400 396040.0 5
  83.200 49505.0 1
  88.900 420792.5 6
  91.000 59406.0 1
  96.100 44554.5 1
  97.900 128713.0 2
  99.800 49505.0 1
  101.400 59406.0 1
  104.200 69307.0 1
  105.800 44554.5 1
  106.100 59406.0 1
  107.500 94059.5 1
  108.100 217822.0 3
  109.100 410891.5 5
  109.800 9901.0 1
  113.900 49505.0 1
  117.600 64356.5 1
  118.200 103960.5 1
  119.000 366337.0 5
  122.200 138614.0 2
  122.900 94059.5 1
  131.700 168317.0 2
  133.200 490099.5 6
  136.000 1648516.5 22
  150.200 52183220.5 689
  151.200 12460408.5 164
  168.000 75703046.0 999
//