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MassBank Record: BML01575

Histidinol; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-

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

ACCESSION: BML01575
RECORD_TITLE: Histidinol; 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 0.041

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 0.305
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 138
MS$FOCUSED_ION: PRECURSOR_M/Z 140.0829
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-052u-0900000000-c9d458943690ec68d5cc
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  105.0468 678 873
  105.0774 42 54
  107.0485 22 28
  108.0349 95 122
  109.0369 30 39
  110.0749 51 66
  121.0408 101 130
  122.0712 25 32
  123.0544 242 312
  138.0664 776 999
  138.0797 25 32
  138.0926 28 36
  140.0829 444 572
//

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