ACCESSION: MSBNK-RIKEN_ReSpect-PS012705
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 127
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$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Peptide CLASS3 Oligopeptide
CH$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 50

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 227.27

PK$SPLASH: splash10-03di-3900000000-0e52ba31c3d0e6011f99
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  29.0 1860.0 31
  30.0 5431.0 89
  83.0 13649.0 224
  93.0 9787.0 161
  95.0 5778.0 95
  108.0 1897.0 31
  109.0 15698.0 258
  110.0 60785.0 999
  121.0 2646.0 43
  156.0 2983.0 49
  178.0 2294.0 38
//