MassBank Record: KO003472

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D-3-Methylhistidine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

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

ACCESSION: KO003472
RECORD_TITLE: D-3-Methylhistidine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID M077

CH$NAME: D-3-Methylhistidine
CH$NAME: 3-Methyl-L-histidine
CH$NAME: 2-amino-3-(3-methylimidazol-4-yl)propanoic acid
CH$NAME: Histidine, 3-methyl-, L-
CH$NAME: L-Histidine, 3-methyl-
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H11N3O2
CH$EXACT_MASS: 169.08512999999999237843439914286136627197265625
CH$SMILES: OC(=O)C(N)Cc(c1)n(C)cn1
CH$IUPAC: InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m1/s1
CH$LINK: CAS 368-16-1
CH$LINK: COMPTOX DTXSID00426928
CH$LINK: INCHIKEY JDHILDINMRGULE-ZCFIWIBFSA-N
CH$LINK: NIKKAJI J111.364J
CH$LINK: PUBCHEM SID:10377025

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

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

PK$SPLASH: splash10-00di-0900000000-87d5ee2f02b7aa312e62
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  82.800 34653.5 1
  97.300 74257.5 1
  109.200 846535.5 7
  112.000 14851.5 1
  124.100 6693076.0 58
  126.300 198020.0 2
  134.100 24752.5 1
  135.400 79208.0 1
  152.200 158416.0 1
  153.000 1099011.0 9
  170.300 115609026.5 999
//