ACCESSION: MSBNK-RIKEN_ReSpect-PM000935
RECORD_TITLE: L-Histidine; 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$NAME: L-Histidine
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Histidine
CH$FORMULA: C₆H₉N₃O₂
CH$EXACT_MASS: 155.157
CH$SMILES: N[C@@H](Cc1cnc[nH]1)C(=O)O
CH$IUPAC: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
CH$LINK: CAS 71-00-1
CH$LINK: INCHIKEY HNDVDQJCIGZPNO-YFKPBYRVSA-N
CH$LINK: PUBCHEM CID:6274
CH$LINK: COMPTOX DTXSID9023126
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 18
AC$CHROMATOGRAPHY: SOLVENT MeOH/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 156

PK$SPLASH: splash10-03e9-7900000000-1e38936da10d85b0eee8
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  56.0 13.0 130
  81.0 10.0 100
  82.0 13.0 130
  83.0 30.0 300
  93.0 21.0 210
  110.0 100.0 999
//