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MassBank Record: PS009904

4-(Aminomethyl)-5-hydroxy-6-methyl-3-pyridinemethanol dihydrochloride, Pyridoxylamine dihydrochloride, Pyridoxamine dihydrochloride ; LC-ESI-QQ; MS2

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

ACCESSION: PS009904
RECORD_TITLE: 4-(Aminomethyl)-5-hydroxy-6-methyl-3-pyridinemethanol dihydrochloride, Pyridoxylamine dihydrochloride, Pyridoxamine dihydrochloride ; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound Aldrich(SIGMA), 287091(P9380).
COMMENT: PRIMe compound in-house ID 99
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: 4-(Aminomethyl)-5-hydroxy-6-methyl-3-pyridinemethanol dihydrochloride
CH$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: KEGG C00534
CH$LINK: PUBCHEM CID:1052
CH$LINK: INCHIKEY NHZMQXZHNVQTQA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6046929

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 169.19

PK$SPLASH: splash10-001i-1900000000-eeed5620026350fb6daf
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  77.0 7508.0 152
  79.0 3037.0 62
  81.0 3015.0 61
  106.0 3753.0 76
  133.0 8709.0 177
  134.0 49249.0 999
  149.0 1611.0 33
  150.0 2673.0 54
  151.0 9129.0 185
  152.0 12569.0 255
//

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