MassBank Record: KO001579



 Pyridoxal; LC-ESI-QQ; MS2; CE:40 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001579
RECORD_TITLE: Pyridoxal; LC-ESI-QQ; MS2; CE:40 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
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 166 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-2900000000-99577e7f4a39e47c5c42 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 44.700 39604.0 28 45.800 29703.0 21 58.000 49505.0 35 74.700 24752.5 18 78.800 193069.5 138 80.200 34653.5 25 91.800 108911.0 78 93.100 99010.0 71 106.300 113861.5 81 106.800 133663.5 96 108.000 1396041.0 999 120.300 84158.5 60 120.500 14851.5 11 122.200 69307.0 50 122.900 29703.0 21 134.700 49505.0 35 135.400 74257.5 53 136.000 133663.5 96 //