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MassBank Record: PS096702

3-Methyl-L-histidine, N-pros-Methyl-L-histidine, 3-(1-Methylimidazol-5-yl)-L-alanine, 3-Me-His; LC-ESI-QQ; MS2

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

ACCESSION: PS096702
RECORD_TITLE: 3-Methyl-L-histidine, N-pros-Methyl-L-histidine, 3-(1-Methylimidazol-5-yl)-L-alanine, 3-Me-His; 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, M9005.
COMMENT: PRIMe compound in-house ID N0025
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$NAME: 3-Methyl-L-histidine
CH$NAME: N-pros-Methyl-L-histidine
CH$NAME: 3-(1-Methylimidazol-5-yl)-L-alanine
CH$NAME: 3-Me-His
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Histidine
CH$FORMULA: C7H11N3O2
CH$EXACT_MASS: 169.184
CH$SMILES: CN1C=NC=C1CC(C(=O)O)N
CH$IUPAC: InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)
CH$LINK: CAS 368-16-1
CH$LINK: KEGG C01152
CH$LINK: PUBCHEM CID:64969
CH$LINK: INCHIKEY JDHILDINMRGULE-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 20

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

PK$SPLASH: splash10-00dj-3900000000-0987bcc30f96b6814c91
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  95.0 17410.0 71
  96.0 150033.0 613
  97.0 28581.0 117
  108.0 11392.0 47
  109.0 116364.0 476
  125.0 14010.0 57
  126.0 38195.0 156
  168.0 9786.0 40
  169.0 59007.0 241
  170.0 244349.0 999
//

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