ACCESSION: MSBNK-RIKEN_ReSpect-PS118902
RECORD_TITLE: delta-Ureidonorvaline, L-2-Amino-5-ureidovaleric acid, N5-Carbamoyl-L-ornithine, Sitrulline, L-Citrulline, Orn(carbamoyl), Cit, (S)-2-Amino-5-ureidopentanoic acid; 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, C7629.
COMMENT: PRIMe compound in-house ID V0063
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$NAME: delta-Ureidonorvaline
CH$NAME: L-2-Amino-5-ureidovaleric acid
CH$NAME: N5-Carbamoyl-L-ornithine
CH$NAME: Sitrulline
CH$NAME: L-Citrulline
CH$NAME: Orn(carbamoyl)
CH$NAME: Cit
CH$NAME: (S)-2-Amino-5-ureidopentanoic acid
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Citrulline
CH$FORMULA: C₆H₁₃N₃O₃
CH$EXACT_MASS: 175.188
CH$SMILES: C(CC(C(=O)O)N)CNC(=O)N
CH$IUPAC: InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)
CH$LINK: CAS 372-75-8
CH$LINK: KEGG C00327
CH$LINK: PUBCHEM CID:9750
CH$LINK: INCHIKEY RHGKLRLOHDJJDR-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 176.21

PK$SPLASH: splash10-0bt9-1900000000-8fc3405abde55032bd6a
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  70.0 46196.0 388
  112.0 12846.0 108
  113.0 96320.0 809
  114.0 6168.0 52
  115.0 11961.0 101
  116.0 12307.0 103
  158.0 21073.0 177
  159.0 118892.0 999
  176.0 11991.0 101
//