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MassBank Record: KO003474

D-3-Methylhistidine; LC-ESI-QQ; MS2; CE:30 V; [M+H]+

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

ACCESSION: KO003474
RECORD_TITLE: D-3-Methylhistidine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-00e9-8900000000-fac34ede6dd93debb4ea
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  40.600 14851.5 1
  56.200 608911.5 21
  66.000 49505.0 2
  66.900 247525.0 9
  68.000 2089111.0 73
  69.000 84158.5 3
  73.700 59406.0 2
  78.400 19802.0 1
  80.000 252475.5 9
  81.300 1188120.0 42
  82.300 683169.0 24
  83.200 14688133.5 515
  91.900 74257.5 3
  92.400 133663.5 5
  93.200 584159.0 20
  94.000 29703.0 1
  95.000 727723.5 26
  96.100 7737631.5 271
  97.200 3465350.0 122
  107.000 712872.0 25
  109.200 6331689.5 222
  122.800 49505.0 2
  124.200 28485177.0 999
  125.100 762377.0 27
  134.800 49505.0 2
  153.000 64356.5 2
  170.400 148515.0 5
//

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