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MassBank Record: BML80178

12-[(2,4-dimethoxyphenyl)carbonyl]-6a,6b,10,11,11a,12-hexahydro-8,11-epoxyoxepino[4',5':3,4]pyrrolo[1,2-a]quinolin-7(8H)-one; LC-APCI-QTOF; MS; NEGATIVE

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

ACCESSION: BML80178
RECORD_TITLE: 12-[(2,4-dimethoxyphenyl)carbonyl]-6a,6b,10,11,11a,12-hexahydro-8,11-epoxyoxepino[4',5':3,4]pyrrolo[1,2-a]quinolin-7(8H)-one; LC-APCI-QTOF; MS; NEGATIVE
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 1.276

CH$NAME: 12-[(2,4-dimethoxyphenyl)carbonyl]-6a,6b,10,11,11a,12-hexahydro-8,11-epoxyoxepino[4',5':3,4]pyrrolo[1,2-a]quinolin-7(8H)-one
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C25H23NO6
CH$EXACT_MASS: 433.152537
CH$SMILES: COC1=CC(=C(C=C1)C(=O)C2C3C4COC(O4)C(=O)C3C5N2C6=CC=CC=C6C=C5)OC
CH$IUPAC: InChI=1S/C25H23NO6/c1-29-14-8-9-15(18(11-14)30-2)23(27)22-21-19-12-31-25(32-19)24(28)20(21)17-10-7-13-5-3-4-6-16(13)26(17)22/h3-11,17,19-22,25H,12H2,1-2H3
CH$LINK: CHEMSPIDER 3575111
CH$LINK: PUBCHEM CID:4372720
CH$LINK: INCHIKEY SENZXLJEQCKYHY-UHFFFAOYSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-APCI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 9.385
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-001i-0000900000-e0b0c138b22b012eb49e
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  432.1452235 150548 999
//

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