ACCESSION: MSBNK-Washington_State_Univ-BML01815
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 0.957

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 7.065
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 158
MS$FOCUSED_ION: PRECURSOR_M/Z 221.0476
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4l-0910000000-30666727e90e56996a74
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  130.0658 100 131
  131.0735 114 149
  140.0508 23 30
  141.0569 27 35
  143.0716 87 114
  149.0139 23 30
  156.0677 37 48
  157.0748 97 127
  158.0838 764 999
  158.1216 31 41
  164.0229 128 167
  166.041 295 386
  176.025 91 119
  178.0394 79 103
  178.0463 31 41
  192.0168 36 47
  192.0419 127 166
  193.0515 443 579
  203.037 45 59
  204.0168 43 56
  221.0468 203 265
//