ACCESSION: MSBNK-RIKEN_NPDepo-CB000322
RECORD_TITLE: Diphyllin; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant

CH$NAME: Diphyllin
CH$COMPOUND_CLASS: Lignans
CH$FORMULA: C₂₁H₁₆O₇
CH$EXACT_MASS: 380.3575
CH$SMILES: COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
CH$IUPAC: InChI=1S/C21H16O7/c1-24-15-6-11-12(7-16(15)25-2)20(22)13-8-26-21(23)19(13)18(11)10-3-4-14-17(5-10)28-9-27-14/h3-7,22H,8-9H2,1-2H3
CH$LINK: CAS 22055-22-7
CH$LINK: CHEMSPIDER 90798
CH$LINK: INCHIKEY VMEJANRODATDOF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID20176534
CH$LINK: PUBCHEM CID:100492

AC$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0009000000-6906925d7f008bb45b36
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  119.3000 123342.1563 25
  119.4000 311688.8750 65
  119.5000 208681.5469 43
  119.6000 128009.1328 26
  119.9000 183679.7813 38
  332.5000 104674.1250 21
  332.6000 194013.8438 40
  332.7000 139343.2813 28
  332.8000 238016.9844 49
  332.9000 210014.9844 43
  333.0000 181679.6563 37
  333.1000 134009.5625 27
  333.2000 113008.0625 23
  333.3000 143010.2188 29
  334.5000 108674.4219 22
  336.5000 107340.9844 21
  336.6000 113341.4141 23
  336.7000 133676.2031 27
  336.8000 140676.7031 28
  336.9000 131009.3594 26
  337.0000 167011.9219 34
  337.1000 111341.2734 22
  350.8000 114674.8516 23
  351.1000 107674.3516 21
  362.4000 106007.5625 21
  362.5000 144343.6563 29
  362.6000 136343.0781 27
  362.7000 133009.4844 27
  362.8000 202014.4063 41
  362.9000 140010.0156 28
  363.0000 201014.3438 41
  363.1000 172678.9844 35
  363.2000 131342.7031 26
  379.7000 110674.5625 22
  379.9000 131342.7031 26
  380.2000 249684.5156 52
  380.3000 805724.1875 170
  380.4000 2238826.5000 474
  380.5000 3539919.0000 751
  380.6000 3630592.0000 770
  380.7000 4083291.2500 866
  380.8000 3970282.5000 842
  380.9000 4252970.0000 902
  381.0000 3936947.0000 835
  381.1000 4705002.5000 999
  381.2000 3314903.5000 703
  381.3000 3199894.7500 679
  381.4000 1583446.6250 335
  381.5000 1164750.0000 246
  381.6000 1060409.0000 224
  381.7000 1029407.0000 217
  381.8000 989737.4375 209
  381.9000 1127414.0000 238
  382.0000 941733.9375 199
  382.1000 939400.5000 198
  382.2000 918398.8125 194
  382.3000 860728.0625 181
  382.4000 419696.6250 88
  382.5000 356358.7500 74
  382.6000 187013.3438 38
  382.7000 235350.1406 49
  382.8000 302354.9688 63
  382.9000 230349.7500 47
  383.0000 193680.4688 40
  383.1000 213681.9063 44
  383.2000 201347.7031 41
  383.3000 124675.5703 25
  760.4000 132676.1406 27
  760.5000 180012.8281 37
  760.6000 166678.5625 34
  760.7000 214348.6250 44
  760.8000 138009.8594 28
  760.9000 160011.3906 33
  761.0000 131009.3594 26
  761.1000 152677.5938 31
  761.6000 124675.5547 25
  761.7000 111674.6250 22
  778.1000 111007.9219 22
//