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MassBank Record: KO001728

Pyridoxamine; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

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

ACCESSION: KO001728
RECORD_TITLE: Pyridoxamine; 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 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 40 V

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

PK$SPLASH: splash10-05fr-0900000000-fe3f1f78fad714162a1c
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  41.200 29703.0 11
  45.300 59406.0 23
  59.400 163366.5 62
  64.600 29703.0 11
  72.800 34653.5 13
  78.700 79208.0 30
  79.800 257426.0 98
  83.100 34653.5 13
  89.100 39604.0 15
  91.900 118812.0 45
  93.000 59406.0 23
  94.400 94059.5 36
  94.600 24752.5 9
  104.100 69307.0 26
  106.000 29703.0 11
  106.900 425743.0 161
  107.300 608911.5 231
  108.000 2133665.5 809
  119.000 34653.5 13
  119.300 39604.0 15
  121.000 2633666.0 999
  121.900 1599011.5 607
  132.500 128713.0 49
  133.000 316832.0 120
  133.900 24752.5 9
  135.400 148515.0 56
  136.200 64356.5 24
  137.200 69307.0 26
  145.900 74257.5 28
  147.200 495050.0 188
  150.100 663367.0 252
//

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