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MassBank Record: PS013803

1-Methyl-4-(beta-aminoethyl)imidazole dihydrochloride, 1-Methylhistamine dihydrochloride; LC-ESI-QQ; MS2

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

ACCESSION: PS013803
RECORD_TITLE: 1-Methyl-4-(beta-aminoethyl)imidazole dihydrochloride, 1-Methylhistamine 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 SIGMA, M4910.
COMMENT: PRIMe compound in-house ID 138
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$NAME: 1-Methyl-4-(beta-aminoethyl)imidazole dihydrochloride
CH$NAME: 1-Methylhistamine dihydrochloride
CH$COMPOUND_CLASS: CLASS1 Alkaloid CLASS2 Imidazole CLASS3 Histamine
CH$FORMULA: C6H11N3
CH$EXACT_MASS: 125.175
CH$SMILES: CN1C=C(N=C1)CCN
CH$IUPAC: InChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3
CH$LINK: CAS 501-75-7
CH$LINK: KEGG C05127
CH$LINK: PUBCHEM CID:3614
CH$LINK: INCHIKEY FHQDWPCFSJMNCT-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30198207

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 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 126.13

PK$SPLASH: splash10-0a4i-7900000000-2afbcead88b5dd3c10c6
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  40.0 4938.0 85
  41.0 19719.0 340
  42.0 3244.0 56
  67.0 6148.0 106
  68.0 18059.0 312
  96.0 2680.0 46
  97.0 4359.0 75
  108.0 13641.0 235
  109.0 57880.0 999
//

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