ACCESSION: MSBNK-Washington_State_Univ-BML01825
RECORD_TITLE: 8-Chlro-1-tetrahydronorharmanone; LC-ESI-QTOF; MS2; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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$FOCUSED_ION: BASE_PEAK 130
MS$FOCUSED_ION: PRECURSOR_M/Z 221.0476
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0900000000-a92f0c83fe0e761aad35
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  101.0399 98 82
  103.0598 43 36
  114.0467 94 79
  115.0552 119 99
  116.049 21 18
  117.0557 84 70
  122.9994 25 21
  128.0502 136 114
  129.058 50 42
  130.0648 1196 999
  130.0953 42 35
  130.1149 23 19
  131.072 231 193
  140.048 173 145
  141.0551 172 144
  142.0591 41 34
  143.0721 160 134
  149.0145 114 95
  150.0109 23 19
  151.0136 20 17
  156.0663 68 57
  157.076 223 186
  158.0819 379 317
  158.1199 22 18
  164.024 285 238
  191.0313 22 18
  192.0353 25 21
  192.0506 23 19
//