ACCESSION: MSBNK-Keio_Univ-KO003475
RECORD_TITLE: D-3-Methylhistidine; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-001j-9100000000-bf1342cdb7f3ce618538
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  40.900 207921.0 20
  42.000 143564.5 14
  43.100 29703.0 3
  43.800 19802.0 2
  55.200 59406.0 6
  56.200 2227725.0 218
  64.900 108911.0 11
  65.900 257426.0 25
  66.900 717822.5 70
  68.200 1603962.0 157
  69.200 277228.0 27
  70.100 113861.5 11
  77.300 39604.0 4
  80.100 658416.5 64
  81.100 5653471.0 553
  82.300 1084159.5 106
  83.200 10212881.5 999
  93.100 658416.5 64
  94.200 24752.5 2
  95.000 975248.5 95
  96.100 7485156.0 732
  97.000 2450497.5 240
  107.200 762377.0 75
  109.200 1777229.5 174
  111.000 34653.5 3
  124.100 3198023.0 313
  125.300 103960.5 10
//