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MassBank Record: PS012704

L-Carnosine, beta-Ala-His, L-Ignotine, beta-Alanyl-L-histidine; LC-ESI-QQ; MS2

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

ACCESSION: PS012704
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 40

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

PK$SPLASH: splash10-03di-1900000000-0ec3c371b514082accfe
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  30.0 10708.0 116
  83.0 2773.0 30
  93.0 3512.0 38
  95.0 9201.0 100
  109.0 20125.0 219
  110.0 91926.0 999
  122.0 9634.0 105
  155.0 2860.0 31
  156.0 12754.0 139
//

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