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MassBank Record: BML00207

6a,12a-Didehydroamorphigenin; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-

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

ACCESSION: BML00207
RECORD_TITLE: 6a,12a-Didehydroamorphigenin; LC-ESI-QTOF; MS2; CE 10 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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 9.449
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 407
MS$FOCUSED_ION: PRECURSOR_M/Z 407.1136
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-0003900000-7ffdac459cafe73f1913
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  116.4749 21 13
  195.1063 27 16
  216.0433 32 20
  219.8921 32 20
  250.0119 25 15
  283.2665 29 18
  290.4302 36 22
  337.3439 55 34
  377.0707 167 102
  377.1184 42 26
  389.1111 22 13
  392.0852 242 148
  392.1097 84 51
  407.1132 1636 999
//

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