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MassBank Record: PS094301

alpha-Me-His, alpha-Methyl-DL-histidine dihydrochloride, N-alpha-Methylhistidine; LC-ESI-QQ; MS2

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

ACCESSION: PS094301
RECORD_TITLE: alpha-Me-His, alpha-Methyl-DL-histidine dihydrochloride, N-alpha-Methylhistidine; 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, M8628.
COMMENT: PRIMe compound in-house ID N0001
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$NAME: alpha-Me-His
CH$NAME: alpha-Methyl-DL-histidine dihydrochloride
CH$NAME: N-alpha-Methylhistidine
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Histidine
CH$FORMULA: C7H11N3O2
CH$EXACT_MASS: 169.184
CH$SMILES: CC(CC1=CN=CN1)(C(=O)O)N
CH$IUPAC: InChI=1S/C7H11N3O2/c1-7(8,6(11)12)2-5-3-9-4-10-5/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12)
CH$LINK: CAS 587-20-2
CH$LINK: PUBCHEM CID:4396761
CH$LINK: INCHIKEY HRRYYCWYCMJNGA-UHFFFAOYSA-N

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 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 170.2

PK$SPLASH: splash10-00di-0900000000-7bf7567c13548adda702
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  124.0 98345.0 43
  170.0 2264267.0 999
//

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