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MassBank Record: MSBNK-RIKEN_ReSpect-PS096705

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: MSBNK-RIKEN_ReSpect-PS096705
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 50

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

PK$SPLASH: splash10-0002-9000000000-87fa4d5160a11665e18d
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  41.0 5228.0 121
  42.0 7162.0 165
  54.0 1746.0 40
  55.0 3076.0 71
  67.0 4437.0 102
  68.0 18547.0 428
  80.0 1956.0 45
  81.0 3778.0 87
  82.0 1659.0 38
  93.0 2276.0 53
  94.0 18626.0 430
  95.0 43280.0 999
  96.0 27014.0 624
  97.0 4338.0 100
//

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