ACCESSION: MSBNK-Metabolon-MT000090
RECORD_TITLE: L-3-Methylhistidine; LC-ESI-IT; MS2; m/z: 168.1; [M-H]-
DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)
AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, 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$LINK: INCHIKEY JDHILDINMRGULE-LURJTMIESA-N
CH$LINK: COMPTOX DTXSID90920521

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
//