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MassBank Record: BML01568

Histidinol; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML01568
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 0.041

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 NEGATIVE
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 0.305
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 140
MS$FOCUSED_ION: PRECURSOR_M/Z 140.0829
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-0900000000-7dde75e93d2f1764d951
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  105.0459 529 74
  108.0572 21 3
  121.0392 34 5
  122.0712 49 7
  122.0817 37 5
  122.4072 27 4
  123.0549 679 95
  123.0911 32 4
  138.0667 2039 285
  138.1027 87 12
  138.1318 41 6
  138.1484 52 7
  138.1894 31 4
  139.0291 22 3
  139.1089 35 5
  140.0823 7144 999
//

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