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MassBank Record: MSBNK-RIKEN_ReSpect-PT211890

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

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

ACCESSION: MSBNK-RIKEN_ReSpect-PT211890
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: 2008.07.29
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 NEGATIVE
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 174.08789

PK$SPLASH: splash10-001i-0900000000-daf5b8d935c6f60c6df7
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  131.082 321.2 999
  174.0879 16.07 50
//

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