MassBank Record: MT000022



 Histidine; LC-ESI-IT; MS2; m/z: 154.1; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MT000022
RECORD_TITLE: Histidine; LC-ESI-IT; MS2; m/z: 154.1; [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$NAME: Histidine CH$COMPOUND_CLASS: Natural Product; Amino acids CH$FORMULA: C6H9N3O2 CH$EXACT_MASS: 155.06948 CH$SMILES: C1=C(NC=N1)C[C@@H](C(=O)O)N CH$IUPAC: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 CH$LINK: CAS 5934-29-2 CH$LINK: HMDB HMDB00177 CH$LINK: KEGG C00135 CH$LINK: INCHIKEY HNDVDQJCIGZPNO-YFKPBYRVSA-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$FOCUSED_ION: PRECURSOR_M/Z 154.1 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5
PK$SPLASH: splash10-000i-0900000000-4b93103dfe83a33375e1 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 66.3 0.3 3 67.2 0.3 3 69.1 0.5 5 72.2 3.0 30 81.2 0.8 8 91.2 0.1 1 92.2 0.9 9 93.2 9.3 93 94.2 0.5 5 105.2 0.2 2 106.2 0.1 1 107.2 0.3 3 108.2 5.4 54 109.1 10.2 102 110.2 12.5 125 111.2 2.8 28 112.2 0.2 2 118.1 6.2 62 119.1 0.3 3 121.2 0.4 4 122.1 5.9 59 123.3 0.3 3 125.2 4.2 42 126.2 0.5 5 127.2 0.1 1 135.2 1.1 11 136.1 91.2 911 137.1 100.0 999 138.1 3.6 36 153.1 0.8 8 154.1 7.4 74 155.2 0.7 7 //