ACCESSION: MSBNK-RIKEN_ReSpect-PT200990
RECORD_TITLE: 4-(Aminomethyl)-5-hydroxy-6-methyl-3-pyridinemethanol dihydrochloride, 4-(aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol, Pyridoxylamine dihydrochloride, Pyridoxamine dihydrochloride ; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 4-(Aminomethyl)-5-hydroxy-6-methyl-3-pyridinemethanol dihydrochloride
CH$NAME: 4-(aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol
CH$NAME: Pyridoxylamine dihydrochloride
CH$NAME: Pyridoxamine dihydrochloride
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Pyridoxamine
CH$FORMULA: C₈H₁₂N₂O₂
CH$EXACT_MASS: 168.196
CH$SMILES: CC1=NC=C(C(=C1O)CN)CO
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: INCHIKEY NHZMQXZHNVQTQA-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

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

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
  138.056 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
//