MassBank Record: KO001729

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Pyridoxamine; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

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

ACCESSION: KO001729
RECORD_TITLE: Pyridoxamine; LC-ESI-QQ; MS2; CE:50 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 P116

CH$NAME: Pyridoxamine
CH$NAME: PM
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H12N2O2
CH$EXACT_MASS: 168.08987999999999374267645180225372314453125
CH$SMILES: OCc(c1)c(CN)c(O)c(C)n1
CH$IUPAC: InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3
CH$LINK: CAS 85-87-0
CH$LINK: CHEBI 16410
CH$LINK: CHEMPDB PXM
CH$LINK: COMPTOX DTXSID6046929
CH$LINK: INCHIKEY NHZMQXZHNVQTQA-UHFFFAOYSA-N
CH$LINK: KEGG C00534
CH$LINK: NIKKAJI J3.891A
CH$LINK: PUBCHEM SID:3816

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 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 167
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0ab9-2900000000-da43b1a049d349d91831
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  50.700 29703.0 67
  59.200 99010.0 222
  66.100 34653.5 78
  67.400 24752.5 56
  77.000 14851.5 33
  78.700 54455.5 122
  79.300 34653.5 78
  80.000 103960.5 233
  89.000 99010.0 222
  92.500 34653.5 78
  93.300 39604.0 89
  104.100 34653.5 78
  106.800 445545.0 999
  108.100 410891.5 921
  118.500 14851.5 33
  119.500 24752.5 56
  120.900 410891.5 921
  122.200 287129.0 644
  132.000 29703.0 67
  133.200 44554.5 100
  134.900 34653.5 78
  146.100 44554.5 100
  147.000 24752.5 56
  150.300 99010.0 222
//