ACCESSION: MSBNK-Washington_State_Univ-BML00903
RECORD_TITLE: 11-(2-bromo-3,6-dimethoxyphenyl)-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H-benzo[ b]benzo[2,1-f]1,4-diazepin-1-one; 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 1.128

CH$NAME: 11-(2-bromo-3,6-dimethoxyphenyl)-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H-benzo[ b]benzo[2,1-f]1,4-diazepin-1-one
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₃H₂₅BrN₂O₃
CH$EXACT_MASS: 456.104855
CH$SMILES: CC1(CC2=C(C(NC3=CC=CC=C3N2)C4=C(C=CC(=C4Br)OC)OC)C(=O)C1)C
CH$IUPAC: InChI=1S/C23H25BrN2O3/c1-23(2)11-15-19(16(27)12-23)22(26-14-8-6-5-7-13(14)25-15)20-17(28-3)9-10-18(29-4)21(20)24/h5-10,22,25-26H,11-12H2,1-4H3
CH$LINK: CHEMSPIDER 3763622
CH$LINK: PUBCHEM CID:4570635
CH$LINK: INCHIKEY AHTIKTYAZWVOGR-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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 8.283
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 131
MS$FOCUSED_ION: PRECURSOR_M/Z 455.0976
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001r-0953200000-373e1abcc040fee1a90d
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  130.0512 63 73
  131.0595 866 999
  138.4694 26 30
  171.0932 37 43
  197.1095 57 66
  223.0865 36 42
  225.1041 38 44
  239.12 466 538
  284.1115 24 28
  285.1045 28 32
  310.1243 20 23
  313.0953 37 43
  318.9893 37 43
  327.1002 39 45
  328.108 36 42
  343.1407 24 28
  347.859 31 36
  352.9897 20 23
  375.0142 80 92
  390.0262 53 61
  392.0207 29 33
  407.04 105 121
  408.0471 22 25
  409.0515 91 105
  440.0777 24 28
//