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MassBank Record: KO001618

Pyridoxal 5-phosphate; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

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

ACCESSION: KO001618
RECORD_TITLE: Pyridoxal 5-phosphate; 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 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 40 V

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

PK$SPLASH: splash10-004j-9200000000-7e6bd8c298613e59fb5d
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  45.300 24752.5 2
  54.700 14851.5 1
  58.900 143564.5 11
  63.000 89109.0 7
  72.100 1024753.5 79
  78.900 12905953.5 999
  90.800 297030.0 23
  92.300 1138615.0 88
  96.900 6004956.5 465
  103.000 3396043.0 263
  107.900 49505.0 4
  118.000 94059.5 7
  119.900 69307.0 5
  147.000 2143566.5 166
  148.300 49505.0 4
  164.300 316832.0 25
//

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