MassBank Record: KO003469



 L-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) \n

ACCESSION: KO003469
RECORD_TITLE: L-3-Methylhistidine; LC-ESI-QQ; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (2007.07.07, 2011.05.10)
AUTHORS: Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute for Advanced Biosciences, Keio Univ., Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID M076

CH$NAME: L-3-Methylhistidine CH$NAME: 1-Methylhistidine CH$NAME: N(pi)-Methyl-L-histidine CH$COMPOUND_CLASS: N/A CH$FORMULA: C7H11N3O2 CH$EXACT_MASS: 169.08513 CH$SMILES: OC(=O)[C@@H](N)Cc(c1)n(C)cn1 CH$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-/m0/s1 CH$LINK: KEGG C01152 CH$LINK: PUBCHEM SID:4381 CH$LINK: INCHIKEY JDHILDINMRGULE-LURJTMIESA-N
AC$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$SPLASH: splash10-0002-9200000000-1ad733cdcfa4db4fe3b9 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 41.000 99010.0 1 42.200 39604.0 1 43.800 84158.5 1 44.400 9901.0 1 55.300 148515.0 2 56.000 549505.5 8 57.700 39604.0 1 65.200 123762.5 2 67.000 306931.0 5 68.000 2391091.5 36 68.800 148515.0 2 70.000 202970.5 3 72.000 29703.0 1 74.300 34653.5 1 76.600 29703.0 1 79.100 79208.0 1 79.900 297030.0 4 81.000 980199.0 15 82.000 871288.0 13 83.100 3871291.0 59 85.100 301980.5 5 91.000 118812.0 2 93.200 366337.0 6 95.100 12816844.5 194 96.000 66059472.0 999 97.200 8925751.5 135 105.800 14851.5 1 107.300 702971.0 11 109.200 20910912.0 316 111.300 118812.0 2 112.000 24752.5 1 123.200 99010.0 1 123.900 89109.0 1 125.000 1915843.5 29 126.100 965347.5 15 133.900 34653.5 1 134.800 351485.5 5 141.200 118812.0 2 152.600 69307.0 1 153.000 688119.5 10 170.000 856436.5 13 //