ACCESSION: MSBNK-Keio_Univ-KO001577
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

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

PK$SPLASH: splash10-000i-0900000000-bf0686eb8e3c28c30e85
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  88.300 99010.0 13
  91.800 113861.5 15
  93.900 69307.0 9
  100.900 24752.5 3
  107.900 3871291.0 511
  110.400 24752.5 3
  119.800 64356.5 8
  120.100 148515.0 20
  120.700 34653.5 5
  121.600 94059.5 12
  122.700 54455.5 7
  129.800 336634.0 44
  132.800 19802.0 3
  136.200 2539606.5 335
  138.300 7574265.0 999
  148.000 44554.5 6
  149.600 44554.5 6
  150.200 242574.5 32
  151.500 69307.0 9
  163.900 222772.5 29
  166.000 3198023.0 422
//