ACCESSION: MSBNK-Keio_Univ-KO003685
RECORD_TITLE: Pyridoxal; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-014l-9000000000-469c127d1aef4f8a51d7
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  38.700 19802.0 8
  41.000 336634.0 131
  42.000 34653.5 13
  44.900 173267.5 67
  51.100 84158.5 33
  53.100 495050.0 192
  56.400 9901.0 4
  65.100 1242575.5 483
  65.800 49505.0 19
  67.000 2569309.5 999
  67.800 59406.0 23
  77.000 1316833.0 512
  77.900 133663.5 52
  79.200 267327.0 104
  80.800 49505.0 19
  81.300 54455.5 21
  82.000 29703.0 12
  92.100 103960.5 40
  93.100 470297.5 183
  94.200 1381189.5 537
  94.900 103960.5 40
  95.900 29703.0 12
  106.100 148515.0 58
  106.700 19802.0 8
  108.800 44554.5 17
  109.200 74257.5 29
  109.900 34653.5 13
  122.200 89109.0 35
//