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MassBank Record: KO001727

Pyridoxamine; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

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

ACCESSION: KO001727
RECORD_TITLE: Pyridoxamine; 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 P116

CH$NAME: Pyridoxamine
CH$NAME: PM
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H12N2O2
CH$EXACT_MASS: 168.08988
CH$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$LINK: KEGG C00534
CH$LINK: NIKKAJI J3.891A
CH$LINK: PUBCHEM SID:3816
CH$LINK: INCHIKEY NHZMQXZHNVQTQA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6046929

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

PK$SPLASH: splash10-00di-0900000000-c7a2dec0f7555dcc5ef7
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  41.300 29703.0 4
  45.000 108911.0 13
  59.200 336634.0 42
  72.700 49505.0 6
  77.100 29703.0 4
  78.700 29703.0 4
  79.200 49505.0 6
  79.900 188119.0 23
  81.000 24752.5 3
  83.200 89109.0 11
  85.400 386139.0 48
  92.100 391089.5 48
  92.400 89109.0 11
  93.400 54455.5 7
  93.900 108911.0 13
  96.000 24752.5 3
  103.900 29703.0 4
  105.800 39604.0 5
  107.300 727723.5 90
  108.000 4985153.5 615
  109.800 44554.5 5
  119.100 54455.5 7
  120.400 222772.5 27
  121.100 8099018.0 999
  122.200 4920797.0 607
  131.800 49505.0 6
  132.700 262376.5 32
  133.900 14851.5 2
  135.100 1410892.5 174
  136.200 74257.5 9
  137.300 1722774.0 213
  138.200 935644.5 115
  147.200 1529704.5 189
  148.300 49505.0 6
  148.900 183168.5 23
  150.200 1168318.0 144
  150.700 163366.5 20
  165.200 84158.5 10
  167.200 475248.0 59
//

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