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MassBank Record: BML00220

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: BML00220
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 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 9.449
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 377
MS$FOCUSED_ION: PRECURSOR_M/Z 407.1136
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-056u-0009200000-178d3d94e2ba7ee8710a
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  104.3464 21 23
  116.5439 35 39
  124.6985 23 25
  141.4733 29 32
  176.0471 20 22
  179.5337 21 23
  207.0468 36 40
  211.9223 26 29
  244.4364 20 22
  263.0282 44 49
  291.0191 67 74
  294.0865 21 23
  318.4029 34 38
  322.0565 58 64
  333.5337 22 24
  335.0409 53 59
  349.078 67 74
  357.6326 32 35
  359.0504 36 40
  359.0691 21 23
  362.0712 39 43
  364.0704 26 29
  374.0699 23 25
  374.2807 48 53
  375.0754 30 33
  377.0632 904 999
  377.1172 76 84
  377.1516 26 29
  389.0969 24 27
  391.0851 58 64
  392.0845 732 809
  392.152 45 50
  407.1155 674 745
//

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