ACCESSION: MSBNK-Washington_State_Univ-BML01805
RECORD_TITLE: 8-Chlro-1-tetrahydronorharmanone; 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 0.957

CH$NAME: 8-Chlro-1-tetrahydronorharmanone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₉ClN₂O
CH$EXACT_MASS: 220.040341
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$LINK: PUBCHEM CID:4174840
CH$LINK: INCHIKEY ILCLBYYAGZLAGC-UHFFFAOYSA-N

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 7.065
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 221
MS$FOCUSED_ION: PRECURSOR_M/Z 221.0476
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0590000000-43d610a306505fc3ed09
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  131.0728 32 15
  143.0738 51 23
  157.0808 35 16
  158.0822 210 95
  164.028 35 16
  166.04 120 54
  176.025 27 12
  178.0407 100 45
  191.0367 32 15
  192.0179 43 19
  192.0409 45 20
  193.0512 653 296
  193.086 22 10
  204.0183 34 15
  221.0462 2203 999
//