MassBank Record: BML80172

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12-(3-Hydroxyethyl)-cytisine; LC-APCI-QTOF; MS; POSITIVE

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

ACCESSION: BML80172
RECORD_TITLE: 12-(3-Hydroxyethyl)-cytisine; LC-APCI-QTOF; MS; POSITIVE
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 0.054

CH$NAME: 12-(3-Hydroxyethyl)-cytisine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H18N2O2
CH$EXACT_MASS: 234.136828
CH$SMILES: C1C2CN(CC1C3=CC=CC(=O)N3C2)CCO
CH$IUPAC: InChI=1S/C13H18N2O2/c16-5-4-14-7-10-6-11(9-14)12-2-1-3-13(17)15(12)8-10/h1-3,10-11,16H,4-9H2
CH$LINK: CAS 329221-11-6
CH$LINK: CHEMSPIDER 3001532
CH$LINK: PUBCHEM CID:3773003
CH$LINK: INCHIKEY YACCDFQYQYSQKW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70396220

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-APCI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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 0.395
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-000i-0090000000-0fa5551d4590cc1a52db
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  235.1440765 7824005 999
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