MassBank Record: MSBNK-Washington_State_Univ-BML00898
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
//