ACCESSION: MSBNK-Washington_State_Univ-BML01845
RECORD_TITLE: 8-Chlro-1-tetrahydronorharmanone; 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 0.960

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 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 7.067
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 219
MS$FOCUSED_ION: PRECURSOR_M/Z 219.0330
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0190000000-758a1a97010f4fa246ef
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  144.0534 31 46
  176.0262 104 154
  182.7001 22 33
  218.9627 29 43
  219.0151 50 74
  219.0326 674 999
//