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MassBank Record: KO001580

Pyridoxal; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO001580
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

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

PK$SPLASH: splash10-056r-9400000000-9700c9585f6c540bf007
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  45.200 44554.5 143
  49.000 34653.5 111
  66.900 29703.0 95
  74.700 34653.5 111
  79.000 311881.5 999
  80.300 34653.5 111
  93.200 54455.5 174
  107.000 108911.0 349
  108.300 153465.5 492
  136.400 24752.5 79
//

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