ACCESSION: MSBNK-Washington_State_Univ-BML00898
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 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 8.283
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 455
MS$FOCUSED_ION: PRECURSOR_M/Z 455.0976
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4r-0001900000-2c25bfcfe8e3fea5c89d
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  131.0611 381 94
  150.9973 26 6
  171.0951 48 12
  193.9259 26 6
  220.9608 30 7
  221.1097 39 10
  226.1102 36 9
  230.0184 43 11
  239.1194 358 88
  239.1411 45 11
  253.9561 22 5
  309.0057 25 6
  311.1117 58 14
  313.1087 27 7
  313.1401 42 10
  323.9931 29 7
  327.103 32 8
  327.1316 38 9
  328.1247 76 19
  342.012 46 11
  342.1321 83 21
  343.1393 114 28
  357.1602 39 10
  366.6743 22 5
  375.0468 91 22
  381.0259 59 15
  390.0368 239 59
  405.0604 524 129
  405.1082 26 6
  407.0373 185 46
  408.0432 205 51
  409.0507 32 8
  422.0628 260 64
  423.0692 276 68
  423.1741 27 7
  437.0848 2861 707
  437.2067 43 11
  437.2708 27 7
  437.3251 30 7
  437.3855 35 9
  437.6047 29 7
  437.7203 25 6
  438.0212 32 8
  438.1002 30 7
  438.1565 24 6
  438.2171 26 6
  438.3262 34 8
  440.0687 216 53
  440.1408 22 5
  455.096 4044 999
//