ACCESSION: MSBNK-RIKEN-PR100448
RECORD_TITLE: L-Citrulline; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: L-Citrulline
CH$NAME: Cit
CH$NAME: Orn(carbamoyl)
CH$NAME: N5-Carbamoyl-L-ornithine
CH$NAME: delta-Ureidonorvaline
CH$NAME: L-2-Amino-5-ureidovaleric acid
CH$NAME: (S)-2-Amino-5-ureidopentanoic acid
CH$NAME: Sitrulline
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C₆H₁₃N₃O₃
CH$EXACT_MASS: 175.09569
CH$SMILES: NC(=O)NCCC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
CH$LINK: CAS 372-75-8
CH$LINK: CHEMSPIDER 9367
CH$LINK: KAPPAVIEW KPC00390
CH$LINK: KEGG C00327
CH$LINK: KNAPSACK C00001348
CH$LINK: PUBCHEM CID:9750
CH$LINK: INCHIKEY RHGKLRLOHDJJDR-BYPYZUCNSA-N
CH$LINK: COMPTOX DTXSID80883373

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: DERIVATIVE_FORM C8H13N3O3
MS$FOCUSED_ION: DERIVATIVE_MASS 175.19
MS$FOCUSED_ION: PRECURSOR_M/Z 176.10349
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-074i-5900000000-bf58ae40ccbbcae3b59e
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  70.0655 1116 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
//