MassBank MassBank Search Contents Download

MassBank Record: BML00180

6a,12a-Didehydroamorphigenin; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+

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

ACCESSION: BML00180
RECORD_TITLE: 6a,12a-Didehydroamorphigenin; 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 1.281

CH$NAME: 6a,12a-Didehydroamorphigenin
CH$NAME: 2-(2-hydroxy-1-methyleneethyl)-8,9-dimethoxy-1,2-dihydro-12H-chromeno[3,4-b]fu rano[2,3-h]chromen-6-one
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C23H20O7
CH$EXACT_MASS: 408.120903
CH$SMILES: COC1=C(C=C2C(=C1)C3=C(CO2)OC4=C(C3=O)C=CC5=C4CC(O5)C(=C)CO)OC
CH$IUPAC: InChI=1S/C23H20O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,24H,1,7,9-10H2,2-3H3
CH$LINK: CHEMSPIDER 3635401
CH$LINK: PUBCHEM CID:4435675
CH$LINK: INCHIKEY ZHDJHNSKUYZDCF-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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 9.452
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 378
MS$FOCUSED_ION: PRECURSOR_M/Z 409.1282
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004j-0009000000-6bf6a4e011be45fc28b8
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  302.0665 31 170
  319.0856 34 187
  323.087 20 110
  331.0942 32 176
  332.098 33 181
  334.0923 45 247
  345.0798 34 187
  346.0794 54 296
  349.105 125 686
  363.0901 50 274
  363.1197 39 214
  377.104 157 862
  378.1052 182 999
  379.0752 30 165
  394.1145 33 181
  408.1213 32 176
//

Imprint Feedback
system version 2.1.8
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
Responsible: Dr. Tobias Schulze