ACCESSION: MSBNK-RIKEN_ReSpect-PS097802
RECORD_TITLE: L-Carnosine, beta-Ala-His, L-Ignotine, beta-Alanyl-L-histidine; 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, C9625.
COMMENT: PRIMe compound in-house ID N0036
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$NAME: L-Carnosine
CH$NAME: beta-Ala-His
CH$NAME: L-Ignotine
CH$NAME: beta-Alanyl-L-histidine
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Peptide CLASS3 Carnosine
CH$FORMULA: C₉H₁₄N₄O₃
CH$EXACT_MASS: 226.236
CH$SMILES: C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN
CH$IUPAC: InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)
CH$LINK: CAS 305-84-0
CH$LINK: KEGG C00386
CH$LINK: PUBCHEM CID:439224
CH$LINK: INCHIKEY CQOVPNPJLQNMDC-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 227.29

PK$SPLASH: splash10-0bt9-0930000000-e1bc6293f8ac91774e91
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  30.0 1804.0 35
  72.0 1710.0 33
  109.0 8691.0 169
  110.0 38725.0 754
  122.0 1881.0 37
  155.0 5996.0 117
  156.0 51339.0 999
  164.0 2171.0 42
  180.0 8390.0 163
  181.0 9748.0 190
  209.0 2903.0 56
  210.0 23941.0 466
  226.0 3357.0 65
  227.0 16589.0 323
//