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MassBank Record: KO002790

Na,Na-Dimethylhistidine; LC-ESI-QQ; MS2; CE:50 V; [M+H]+

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

ACCESSION: KO002790
RECORD_TITLE: Na,Na-Dimethylhistidine; 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 D131

CH$NAME: Na,Na-Dimethylhistidine
CH$NAME: Nalpha,Nalpha-Dimethyl-L-histidine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H13N3O2
CH$EXACT_MASS: 183.10078
CH$SMILES: CN(C)[C@@H](CC1=CN=CN1)C(=O)O
CH$IUPAC: InChI=1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1
CH$LINK: CHEBI 16029
CH$LINK: KEGG C04259
CH$LINK: PUBCHEM SID:6924
CH$LINK: INCHIKEY IMOBSLOLPCWZKQ-ZETCQYMHSA-N
CH$LINK: COMPTOX DTXSID60947821

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$FOCUSED_ION: PRECURSOR_M/Z 184
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00kb-9000000000-2f2cb55f3c3386736490
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  41.200 277228.0 36
  44.100 29703.0 4
  46.000 54455.5 7
  54.300 128713.0 17
  55.000 173267.5 23
  56.300 133663.5 17
  58.200 3009904.0 392
  67.000 306931.0 40
  68.000 4044558.5 527
  69.100 59406.0 8
  74.700 24752.5 3
  77.100 158416.0 21
  77.900 108911.0 14
  79.000 74257.5 10
  79.700 74257.5 10
  80.300 153465.5 20
  81.000 1673269.0 218
  82.200 1797031.5 234
  83.000 450495.5 59
  84.000 103960.5 14
  91.400 24752.5 3
  93.200 99010.0 13
  93.800 54455.5 7
  95.200 7663374.0 999
  95.900 420792.5 55
  102.000 69307.0 9
  104.900 59406.0 8
  106.300 39604.0 5
  107.100 99010.0 13
  108.000 89109.0 12
  108.400 34653.5 5
  122.200 331683.5 43
  123.000 311881.5 41
  137.900 49505.0 6
//

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