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MassBank Record: BML00888

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]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML00888
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 1.127

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 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 8.265
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 241
MS$FOCUSED_ION: PRECURSOR_M/Z 457.1122
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-0390000000-365bd5ad7b9c755c0c78
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  130.0636 53 19
  131.0549 20 7
  133.0737 44 16
  157.0752 325 117
  159.0915 35 13
  185.0702 512 184
  199.1181 38 14
  211.0821 32 11
  223.127 22 8
  241.1314 2783 999
  241.1765 109 39
  241.2164 20 7
  241.2377 24 9
  241.2736 29 10
//

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