ACCESSION: MSBNK-RIKEN-PR100512
RECORD_TITLE: Pyridoxamine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Pyridoxamine
CH$NAME: Pyridoxylamine
CH$NAME: 4-(Aminomethyl)-5-hydroxy-6-methyl-3-pyridinemethanol
CH$COMPOUND_CLASS: Thiamine
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: CHEMSPIDER 1023
CH$LINK: KEGG C00534
CH$LINK: KNAPSACK C00007504
CH$LINK: PUBCHEM CID:1052
CH$LINK: INCHIKEY NHZMQXZHNVQTQA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6046929

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 167.08207
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-01b9-0900000000-f0cc74a9651686c1610c
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  107.0363 5.022 70
  108.0441 20.38 283
  121.0527 24.82 344
  122.0598 23.67 329
  135.0582 6.073 84
  137.0712 17.19 239
  138.0560 9.121 127
  147.0544 7.951 110
  150.0559 13.1 182
  151.0086 4.467 62
  166.8352 17.6 244
  167.0821 71.98 999
//