ACCESSION: MSBNK-Keio_Univ-KO003683
RECORD_TITLE: Pyridoxal; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0udl-6900000000-706331d9857f352a1e31
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  45.100 856436.5 49
  53.200 183168.5 11
  55.300 44554.5 3
  57.100 19802.0 1
  58.300 99010.0 6
  64.900 237624.0 14
  67.000 4039608.0 233
  70.900 44554.5 3
  73.100 79208.0 5
  75.800 19802.0 1
  76.900 504951.0 29
  77.900 173267.5 10
  79.100 866337.5 50
  80.100 14851.5 1
  80.900 396040.0 23
  86.100 49505.0 3
  88.700 79208.0 5
  89.100 356436.0 21
  90.700 123762.5 7
  91.300 89109.0 5
  92.900 247525.0 14
  94.100 13504964.0 779
  95.200 232673.5 13
  103.900 34653.5 2
  105.000 148515.0 9
  106.100 4935648.5 285
  107.200 74257.5 4
  107.700 39604.0 2
  109.200 410891.5 24
  117.300 9901.0 1
  119.000 29703.0 2
  121.400 44554.5 3
  122.300 5693075.0 329
  131.200 19802.0 1
  133.000 64356.5 4
  136.100 381188.5 22
  137.800 49505.0 3
  139.100 24752.5 1
  140.100 49505.0 3
  148.100 292079.5 17
  150.200 17311898.5 999
  151.400 59406.0 3
  167.900 202970.5 12
//