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MassBank Record: KO001616

Pyridoxal 5-phosphate; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

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

ACCESSION: KO001616
RECORD_TITLE: Pyridoxal 5-phosphate; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-03dj-9800000000-9313aa9cbf19bc6311c5
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  58.900 123762.5 5
  79.000 4529707.5 181
  88.400 14851.5 1
  92.100 183168.5 7
  97.000 23099033.0 922
  99.000 29703.0 1
  103.000 64356.5 3
  120.000 297030.0 12
  135.900 44554.5 2
  138.400 19802.0 1
  146.000 168317.0 7
  146.900 1584160.0 63
  148.400 287129.0 11
  164.200 25024777.5 999
  166.300 113861.5 5
  186.000 89109.0 4
  200.300 49505.0 2
  210.000 24752.5 1
  213.300 128713.0 5
  218.300 193069.5 8
  227.900 574258.0 23
  228.600 59406.0 2
  246.100 1698021.5 68
//

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