ACCESSION: MSBNK-RIKEN_ReSpect-PM000954
RECORD_TITLE: L-Homocitrulline; LC-ESI-QQ; MS2
DATE: 2006.04.27
AUTHORS: Piraud M, et al.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2012 Plant Science Center, RIKEN
PUBLICATION: Piraud, M.; Vianey-Saban, C.; Petritis, K.; Elfakir, C.; Steghens, J.-P.; Morla, A.; Bouchu, D. ESI-MS/MS Analysis of Underivatised Amino Acids: A New Tool for the Diagnosis of Inherited Disorders of Amino Acid Metabolism. Fragmentation Study of 79 Molecules of Biological Interest in Positive and Negative Ionisation Mode. Rapid Communications in Mass Spectrometry 2003, 17 (12), 1297–311. DOI:10.1002/rcm.1054
COMMENT: 732

CH$NAME: L-Homocitrulline
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Homocitrulline
CH$FORMULA: C₇H₁₅N₃O₃
CH$EXACT_MASS: 189.215
CH$SMILES: N=C(O)NCCCC[C@H](N)C(=O)O
CH$IUPAC: InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1
CH$LINK: CAS 1190-49-4
CH$LINK: INCHIKEY XIGSAGMEBXLVJJ-YFKPBYRVSA-N
CH$LINK: PUBCHEM CID:65072
SP$SAMPLE: authentic sample

AC$INSTRUMENT: API 2000 ESI-MS/MS system triple quadrupole mass spectrometer (Sciex Applied Biosystems, Toronto, Canada)
AC$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 16
AC$CHROMATOGRAPHY: SOLVENT MeOH/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 190

PK$SPLASH: splash10-00gi-3900000000-de8bfbc0d5a64c1945a5
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  56.0 21.0 210
  84.0 53.0 529
  100.0 21.0 210
  127.0 75.0 749
  173.0 100.0 999
//