ACCESSION: MSBNK-Keio_Univ-KO001578
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

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

PK$SPLASH: splash10-0a4i-0900000000-686848e0f222273e5089
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  44.900 49505.0 9
  75.200 24752.5 4
  75.800 19802.0 4
  81.400 39604.0 7
  88.400 123762.5 22
  92.300 297030.0 54
  92.500 44554.5 8
  94.200 118812.0 21
  94.900 29703.0 5
  107.100 108911.0 20
  108.000 5529708.5 999
  120.200 430693.5 78
  121.900 94059.5 17
  123.200 59406.0 11
  123.500 9901.0 2
  134.900 44554.5 8
  136.000 1301981.5 235
  138.300 930694.0 168
  148.500 19802.0 4
  150.500 79208.0 14
  151.300 39604.0 7
//