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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)

ACCESSION: MT000022
RECORD_TITLE: Histidine; LC-ESI-IT; MS2; m/z: 154.1; [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$NAME: Histidine
CH$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
CH$LINK: COMPTOX DTXSID9023126

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
//

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