ACCESSION: MSBNK-Keio_Univ-KO001721
RECORD_TITLE: Pyridoxamine 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 P113

CH$NAME: Pyridoxamine 5'-phosphate
CH$NAME: Pyridoxamine phosphate
CH$NAME: Pyridoxamine 5-phosphate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₃N₂O₅P
CH$EXACT_MASS: 248.05621
CH$SMILES: NCc(c(O)1)c(cnc(C)1)COP(O)(O)=O
CH$IUPAC: InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)
CH$LINK: CAS 529-96-4
CH$LINK: CHEBI 18335
CH$LINK: CHEMPDB PMP
CH$LINK: KEGG C00647
CH$LINK: NIKKAJI J11.364F
CH$LINK: PUBCHEM SID:3919
CH$LINK: INCHIKEY ZMJGSOSNSPKHNH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3046825

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$FOCUSED_ION: PRECURSOR_M/Z 247
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-5390000000-825fef9f04e27485e868
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  58.900 108911.0 32
  79.200 1559407.5 451
  87.100 14851.5 4
  97.000 722773.0 209
  103.000 34653.5 10
  103.400 24752.5 7
  109.800 69307.0 20
  113.000 74257.5 21
  120.800 148515.0 43
  129.100 99010.0 29
  149.800 44554.5 13
  150.100 79208.0 23
  165.200 896040.5 259
  170.800 24752.5 7
  179.100 49505.0 14
  187.200 69307.0 20
  189.500 24752.5 7
  212.000 143564.5 42
  217.700 99010.0 29
  218.500 168317.0 49
  230.300 3450498.5 999
  247.200 188119.0 54
//