ACCESSION: MSBNK-RIKEN_ReSpect-PT111890
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, (2S)-2-amino-5-(carbamoylamino)pentanoic acid; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

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$NAME: (2S)-2-amino-5-(carbamoylamino)pentanoic acid
CH$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: INCHIKEY RHGKLRLOHDJJDR-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 176.10349

PK$SPLASH: splash10-074i-5900000000-bf58ae40ccbbcae3b59e
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  70.0655 1116.0 999
  113.0705 696.1 623
  114.0554 112.8 101
  115.0866 154.3 138
  116.0698 91.08 82
  159.0751 840.8 753
  176.1035 84.13 75
//