MassBank Record: MT000090



 L-3-Methylhistidine; LC-ESI-IT; MS2; m/z: 168.1; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MT000090
RECORD_TITLE: L-3-Methylhistidine; LC-ESI-IT; MS2; m/z: 168.1; [M-H]-
DATE: 2016.01.19 (2009.08.07, 2012.10.30)
AUTHORS: Evans A MMetabolon Inc., Mitchell MMetabolon Inc., DeHaven C DMetabolon Inc., Barrett TMetabolon Inc., Milgram EMetabolon Inc., Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.

CH$NAME: L-3-Methylhistidine CH$NAME: 3-methylhistidine CH$COMPOUND_CLASS: Natural Product CH$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: CAS 368-16-1 CH$LINK: HMDB HMDB00479 HMDB00001 CH$LINK: KEGG C01152 CH$LINK: INCHIKEY JDHILDINMRGULE-LURJTMIESA-N
AC$INSTRUMENT: LTQ XL, Thermo Finnigan AC$INSTRUMENT_TYPE: LC-ESI-IT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 168.1 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5
PK$SPLASH: splash10-0udi-0900000000-e6ce7548fd6f09e2098f PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 72.2 2.2 22 95.2 0.4 4 107.2 0.9 9 117.2 0.1 1 122.2 0.2 2 123.2 0.2 2 125.2 0.2 2 135.1 0.1 1 139.2 0.4 4 149.1 0.3 3 150.2 8.9 89 151.1 100.0 999 152.1 6.3 63 168.1 3.2 32 169.2 0.4 4 //