ACCESSION: MSBNK-Washington_State_Univ-BML01532
RECORD_TITLE: Histidinol; 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 0.040

CH$NAME: Histidinol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₁₁N₃O
CH$EXACT_MASS: 141.090212
CH$SMILES: C1=C(NC=N1)CC(CO)N
CH$IUPAC: InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)
CH$LINK: CAS 501-28-0
CH$LINK: CHEMSPIDER 755
CH$LINK: PUBCHEM CID:776
CH$LINK: INCHIKEY ZQISRDCJNBUVMM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70880033

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 0.298
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 124
MS$FOCUSED_ION: PRECURSOR_M/Z 142.0975
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0900000000-39115c72823ea31cf583
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  107.0599 331 61
  124.0864 5407 999
  124.1169 92 17
  124.1236 31 6
  124.1387 94 17
  124.1623 42 8
  124.1894 70 13
  124.22 20 4
  125.0709 926 171
  125.1046 31 6
  142.0969 1551 287
//