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MassBank Record: KO003476

D-3-Methylhistidine; LC-ESI-QQ; MS2; CE:50 V; [M+H]+

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

ACCESSION: KO003476
RECORD_TITLE: D-3-Methylhistidine; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-001i-9000000000-7fd26975fd41b2adb184
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  41.100 118812.0 19
  41.300 34653.5 5
  42.000 123762.5 19
  43.200 29703.0 5
  54.100 138614.0 22
  55.200 69307.0 11
  56.200 1509902.5 236
  65.100 34653.5 5
  66.100 282178.5 44
  67.200 529703.5 83
  68.100 584159.0 91
  69.200 217822.0 34
  70.200 143564.5 22
  80.100 331683.5 52
  81.300 6400996.5 999
  82.200 683169.0 107
  83.200 1742576.0 272
  92.200 44554.5 7
  93.200 128713.0 20
  93.900 59406.0 9
  94.900 445545.0 70
  96.200 2094061.5 327
  97.300 430693.5 67
  106.800 138614.0 22
  108.200 19802.0 3
  109.100 272277.5 42
  124.100 99010.0 15
//

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