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MassBank Record: KO002789

Na,Na-Dimethylhistidine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

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

ACCESSION: KO002789
RECORD_TITLE: Na,Na-Dimethylhistidine; 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 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 40 V

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

PK$SPLASH: splash10-0002-9100000000-419265dc0e1a154b90b2
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  41.000 202970.5 8
  43.000 24752.5 1
  44.400 74257.5 3
  45.000 64356.5 3
  46.200 94059.5 4
  55.200 113861.5 5
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  58.100 6470303.5 263
  67.000 252475.5 10
  68.000 5019807.0 204
  69.000 54455.5 2
  69.900 29703.0 1
  71.100 29703.0 1
  72.300 44554.5 2
  73.000 34653.5 1
  73.800 113861.5 5
  77.100 173267.5 7
  77.900 103960.5 4
  79.000 198020.0 8
  80.000 178218.0 7
  81.100 1074258.5 44
  82.100 2915844.5 119
  83.200 1000001.0 41
  84.200 282178.5 11
  84.500 79208.0 3
  85.800 34653.5 1
  90.700 29703.0 1
  93.300 242574.5 10
  94.700 2638616.5 107
  95.100 24544579.0 999
  96.300 732674.0 30
  97.200 24752.5 1
  102.100 920793.0 37
  103.200 64356.5 3
  105.000 420792.5 17
  106.300 198020.0 8
  106.800 153465.5 6
  107.800 54455.5 2
  109.400 138614.0 6
  110.100 79208.0 3
  111.300 282178.5 11
  114.800 19802.0 1
  119.500 39604.0 2
  121.200 79208.0 3
  122.200 425743.0 17
  123.100 2599012.5 106
  138.100 1410892.5 57
//

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