ACCESSION: MSBNK-RIKEN-PR100495
RECORD_TITLE: L-Histidine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: L-Histidine
CH$NAME: L-His
CH$NAME: L-alpha-Amino-beta-imidazolepropionic Acid
CH$NAME: Glyoxaline-5-alanine
CH$NAME: (S)-2-Amino-3-(4-imidazolyl)propionic acid
CH$COMPOUND_CLASS: 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$LINK: CAS 71-00-1
CH$LINK: CHEMSPIDER 6038
CH$LINK: KAPPAVIEW KPC00702
CH$LINK: KEGG C00135
CH$LINK: KNAPSACK C00001363
CH$LINK: PUBCHEM CID:6274
CH$LINK: INCHIKEY HNDVDQJCIGZPNO-YFKPBYRVSA-N
CH$LINK: COMPTOX DTXSID9023126

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 154.06167
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-3900000000-e4fa4911c4ebd02263b9
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  72.0108 15.25 52
  80.0388 23.91 81
  81.0462 22.97 78
  93.0461 131.1 447
  108.0567 14.4 49
  110.0719 35.88 122
  136.0510 25.48 87
  137.0352 91.08 310
  154.0617 293.3 999
//