ACCESSION: MSBNK-Washington_State_Univ-BML01100
RECORD_TITLE: Histidine; LC-ESI-QTOF; MS2; CE 20 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 0.045

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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 0.330
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 137
MS$FOCUSED_ION: PRECURSOR_M/Z 154.0622
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0gw0-0900000000-a0cbbe99d0c71d0ff5c7
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  106.0393 70 40
  106.995 25 14
  107.0202 25 14
  108.0607 214 123
  108.4412 20 12
  108.5586 22 13
  109.0375 321 185
  109.0846 27 16
  110.072 1345 775
  110.1055 31 18
  110.1712 23 13
  112.562 29 17
  112.6568 23 13
  118.0387 490 282
  118.0671 25 14
  118.3419 20 12
  129.6159 26 15
  136.0498 622 358
  136.1597 27 16
  137.003 20 12
  137.0347 1734 999
  137.0719 89 51
  137.0874 46 27
  137.1432 23 13
  137.3026 23 13
  137.476 20 12
  140.8289 21 12
  154.0373 61 35
  154.0613 1282 739
//