ACCESSION: MSBNK-RIKEN_ReSpect-PM000943
RECORD_TITLE: N1-methyl-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$NAME: N1-methyl-L-histidine
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Histidine
CH$FORMULA: C₇H₁₁N₃O₂
CH$EXACT_MASS: 169.184
CH$SMILES: Cn1cnc(C[C@H](N)C(=O)O)c1
CH$IUPAC: InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
CH$LINK: CAS 332-80-9
CH$LINK: INCHIKEY BRMWTNUJHUMWMS-LURJTMIESA-N
CH$LINK: PUBCHEM CID:92105
CH$LINK: COMPTOX DTXSID50186848
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 28
AC$CHROMATOGRAPHY: SOLVENT MeOH/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 170

PK$SPLASH: splash10-0002-9300000000-f24715afb1be66ab592d
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  54.0 10.0 100
  68.0 22.0 220
  81.0 10.0 100
  83.0 6.0 60
  95.0 25.0 250
  96.0 100.0 999
  97.0 17.0 170
  109.0 42.0 420
  126.0 23.0 230
  153.0 3.0 30
//