MassBank Record: BML80637

Home Search Record Index Data Privacy Imprint

8-Chlro-1-tetrahydronorharmanone; LC-APCI-QTOF; MS; POSITIVE

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

ACCESSION: BML80637
RECORD_TITLE: 8-Chlro-1-tetrahydronorharmanone; 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 0.962

CH$NAME: 8-Chlro-1-tetrahydronorharmanone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H9ClN2O
CH$EXACT_MASS: 220.0403410000000121726770885288715362548828125
CH$SMILES: C1CNC(=O)C2=C1C3=C(N2)C(=CC=C3)Cl
CH$IUPAC: InChI=1S/C11H9ClN2O/c12-8-3-1-2-6-7-4-5-13-11(15)10(7)14-9(6)8/h1-3,14H,4-5H2,(H,13,15)
CH$LINK: CAS 5565-76-4
CH$LINK: CHEMSPIDER 3386133
CH$LINK: INCHIKEY ILCLBYYAGZLAGC-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:4174840

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 7.137
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-00di-0090000000-2ae7f2419eaaeece8a6a
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  221.0475765 39859828 999
//