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MassBank Record: KO001617

Pyridoxal 5-phosphate; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

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

ACCESSION: KO001617
RECORD_TITLE: Pyridoxal 5-phosphate; 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 P038

CH$NAME: Pyridoxal 5-phosphate
CH$NAME: Pyridoxal 5'-phosphate
CH$NAME: Pyridoxal phosphate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H10NO6P
CH$EXACT_MASS: 247.02457
CH$SMILES: O=Cc(c(O)1)c(cnc(C)1)COP(O)(O)=O
CH$IUPAC: InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
CH$LINK: CAS 54-47-7
CH$LINK: CHEBI 18405
CH$LINK: CHEMPDB PLP
CH$LINK: KEGG C00018
CH$LINK: NIKKAJI J10.690I
CH$LINK: PUBCHEM SID:3320
CH$LINK: INCHIKEY NGVDGCNFYWLIFO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4048351

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$FOCUSED_ION: PRECURSOR_M/Z 246
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-9500000000-7ce120a58879e2214ce5
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  59.100 173267.5 12
  72.200 975248.5 68
  78.800 8826741.5 620
  91.000 198020.0 14
  92.300 1128714.0 79
  97.200 14232687.5 999
  102.800 2009903.0 141
  120.400 217822.0 15
  136.200 34653.5 2
  137.900 118812.0 8
  143.900 14851.5 1
  146.100 94059.5 7
  147.200 7193076.5 505
  147.900 252475.5 18
  164.200 5940600.0 417
  166.000 153465.5 11
  186.100 44554.5 3
  200.300 54455.5 4
  200.500 14851.5 1
  213.000 24752.5 2
  228.000 14851.5 1
  246.100 29703.0 2
//

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