ACCESSION: MSBNK-Washington_State_Univ-BML01070
RECORD_TITLE: Histidine; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.043

CH$NAME: Histidine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₉N₃O₂
CH$EXACT_MASS: 155.069477
CH$SMILES: C1=C(NC=N1)CC(C(=O)O)N
CH$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)
CH$LINK: CAS 71-00-1
CH$LINK: CHEMSPIDER 752
CH$LINK: PUBCHEM CID:773
CH$LINK: INCHIKEY HNDVDQJCIGZPNO-UHFFFAOYSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.320
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 115
MS$FOCUSED_ION: PRECURSOR_M/Z 156.0768
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0900000000-c792e4d6040e598120d3
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  111.9856 103 388
  114.9471 265 999
  155.9809 21 79
//