ACCESSION: MSBNK-Keio_Univ-KO003473
RECORD_TITLE: D-3-Methylhistidine; LC-ESI-QQ; MS2; CE:20 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: 169.08513
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: NIKKAJI J111.364J
CH$LINK: PUBCHEM SID:10377025
CH$LINK: INCHIKEY JDHILDINMRGULE-ZCFIWIBFSA-N
CH$LINK: COMPTOX DTXSID00426928

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 20 V

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

PK$SPLASH: splash10-00di-0900000000-d7eb36fdb743ad2d0ebc
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  68.000 183168.5 3
  80.700 54455.5 1
  81.400 54455.5 1
  82.100 59406.0 1
  83.300 1376239.0 23
  91.800 44554.5 1
  92.900 103960.5 2
  93.800 19802.0 1
  94.900 108911.0 2
  95.900 1321783.5 22
  97.100 1465348.0 24
  106.900 108911.0 2
  109.300 12024764.5 198
  124.200 60604021.0 999
  125.200 777228.5 13
  126.000 163366.5 3
  135.300 79208.0 1
  152.300 297030.0 5
  153.100 356436.0 6
  170.100 11455457.0 189
//