ACCESSION: MSBNK-Washington_State_Univ-BML00178
RECORD_TITLE: Amorphigenin; 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 1.086

CH$NAME: Amorphigenin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₃H₂₂O₇
CH$EXACT_MASS: 410.136553
CH$SMILES: COC1=C(C=C2C(=C1)[C@H]3[C@@H](CO2)OC4=C(C3=O)C=CC5=C4C[C@@H](O5)C(=C)CO)OC
CH$IUPAC: InChI=1S/C23H22O7/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/h4-6,8,16,20-21,24H,1,7,9-10H2,2-3H3/t16-,20-,21+/m1/s1
CH$LINK: CAS 4208-09-7
CH$LINK: CHEMSPIDER 3546693
CH$LINK: PUBCHEM CID:92207
CH$LINK: INCHIKEY ZJMLELXRQUXRIU-HBGVWJBISA-N
CH$LINK: COMPTOX DTXSID70962267

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 8.015
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 192
MS$FOCUSED_ION: PRECURSOR_M/Z 411.1439
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0fvu-0950100000-2d54b02e0c9ccd409b08
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  124.0546 48 207
  135.0422 65 280
  151.0825 22 95
  152.042 34 146
  159.0288 20 86
  159.0746 42 181
  161.0567 26 112
  167.0683 76 327
  179.0696 192 827
  187.0717 174 749
  187.0941 51 220
  191.0701 67 289
  192.0768 232 999
  193.0822 72 310
  201.054 138 594
  201.0838 86 370
  205.083 55 237
  211.0797 46 198
  213.0814 24 103
  215.0692 29 125
  219.065 126 543
  219.0884 20 86
  229.0901 132 568
  257.0684 38 164
  257.0891 22 95
  313.087 23 99
  365.1187 20 86
  375.1539 24 103
  411.1366 156 672
//