ACCESSION: MSBNK-RIKEN_ReSpect-PS098603
RECORD_TITLE: beta-Alanyl-3-methyl-L-histidine, L-Anserine nitrate salt, beta-Ala-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, A1131.
COMMENT: PRIMe compound in-house ID N0044
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$NAME: beta-Alanyl-3-methyl-L-histidine
CH$NAME: L-Anserine nitrate salt
CH$NAME: beta-Ala-3-Me-His
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Serine
CH$FORMULA: C₁₀H₁₆N₄O₃
CH$EXACT_MASS: 240.263
CH$SMILES: CN1C=NC=C1CC(C(=O)O)NC(=O)CCN
CH$IUPAC: InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)
CH$LINK: CAS 584-85-0
CH$LINK: KEGG C01262
CH$LINK: PUBCHEM CID:112072
CH$LINK: INCHIKEY MYYIAHXIVFADCU-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 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 241.31

PK$SPLASH: splash10-0a4i-3900000000-1e61e5bec21fb6e5e93f
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  30.0 11838.0 291
  72.0 3284.0 81
  95.0 6690.0 164
  96.0 12015.0 295
  97.0 2257.0 55
  108.0 6824.0 168
  109.0 40681.0 999
  125.0 2448.0 60
  126.0 13690.0 336
  153.0 6220.0 153
  168.0 1552.0 38
  169.0 4683.0 115
  170.0 15024.0 369
  240.0 2509.0 62
  241.0 7418.0 182
//