ACCESSION: MSBNK-RIKEN_NPDepo-CB000324
RECORD_TITLE: Acetyldiphyllin; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant

CH$NAME: Acetyldiphyllin
CH$COMPOUND_CLASS: Lignans
CH$FORMULA: C₂₃H₁₈O₈
CH$EXACT_MASS: 422.3951
CH$SMILES: COc1cc2c(OC(C)=O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
CH$IUPAC: InChI=1S/C23H18O8/c1-11(24)31-22-14-8-18(27-3)17(26-2)7-13(14)20(21-15(22)9-28-23(21)25)12-4-5-16-19(6-12)30-10-29-16/h4-8H,9-10H2,1-3H3
CH$LINK: INCHIKEY KEGZEHANNYRNOK-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:1760987

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$SPLASH: splash10-00di-0003900010-2547c8eda34c3fd2bbcf
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
  100.5000 164183.6250 25
  100.6000 167137.0156 26
  100.7000 153135.9844 24
  100.8000 177273.0781 27
  101.3000 146791.7813 22
  101.4000 172205.0000 27
  332.6000 152151.5156 23
  332.7000 147703.2656 23
  333.0000 136035.7656 21
  333.1000 149927.3906 23
  350.8000 136363.9063 21
  350.9000 220807.4219 35
  362.4000 206259.5313 32
  362.5000 454850.1875 73
  362.6000 521318.4688 84
  362.7000 542648.1875 87
  362.8000 577322.5000 93
  362.9000 685210.3750 111
  363.0000 461194.4688 74
  363.1000 471184.7188 76
  363.2000 356077.5000 57
  363.3000 429728.6563 69
  363.4000 250267.8438 39
  363.5000 141140.2656 22
  363.9000 148687.7031 23
  380.3000 162141.7656 25
  380.4000 514354.5000 83
  380.5000 1133278.8750 184
  380.6000 1483814.5000 241
  380.7000 1562825.2500 254
  380.8000 1536901.5000 250
  380.9000 1688177.8750 274
  381.0000 1582259.0000 257
  381.1000 2156810.2500 351
  381.2000 1611209.0000 262
  381.3000 1257938.6250 204
  381.4000 648348.3750 104
  381.5000 392538.5313 63
  381.6000 422254.1250 68
  381.7000 735672.3750 119
  381.8000 453428.2188 73
  381.9000 427978.5313 68
  382.0000 376313.3125 60
  382.1000 409857.4063 66
  382.2000 356296.2500 57
  382.3000 299526.6250 47
  382.4000 168814.1250 26
  422.3000 617320.1250 99
  422.4000 2570204.5000 419
  422.5000 4947713.5000 807
  422.6000 5340142.5000 872
  422.7000 4820756.5000 787
  422.8000 5172203.0000 844
  422.9000 6116760.5000 999
  423.0000 4857582.0000 793
  423.1000 4090990.5000 667
  423.2000 3846884.7500 627
  423.3000 3276598.2500 534
  423.4000 1716544.3750 279
  423.5000 1520384.7500 247
  423.6000 1754646.3750 285
  423.7000 1527166.6250 248
  423.8000 1536682.5000 250
  423.9000 1535588.7500 250
  424.0000 1706007.3750 277
  424.1000 1460370.0000 237
  424.2000 1455557.2500 236
  424.3000 1117309.0000 181
  424.4000 629534.5625 101
  424.5000 420285.1563 67
  424.6000 399174.3438 64
  424.7000 336716.7500 54
  424.8000 359942.3750 57
  424.9000 315168.3750 50
  425.0000 335951.0313 53
  425.1000 364062.4375 58
  425.2000 278379.2188 44
  425.3000 263940.6563 42
  844.4000 272910.1563 43
  844.5000 321804.2188 51
  844.6000 371026.5625 59
  844.7000 405810.3125 65
  844.8000 433812.2188 69
  844.9000 370698.3750 59
  845.0000 408253.0938 65
  845.1000 368693.0000 59
  845.2000 261351.9688 41
  845.3000 170345.5156 26
  845.4000 163016.8906 25
  845.5000 174903.1250 27
  845.6000 163235.6406 25
  845.7000 219349.0000 34
  845.8000 207681.5000 32
  845.9000 219239.6406 34
  846.0000 179570.1094 28
  846.1000 142234.1250 22
  861.4000 163126.2344 25
  861.5000 186680.0000 29
  861.6000 230797.7344 36
  861.7000 235464.7656 37
  861.8000 254242.1406 40
  861.9000 284687.0000 45
  862.0000 218583.3281 34
  862.1000 207353.3906 32
  862.2000 156125.7500 24
  862.3000 144458.2344 22
  862.7000 135343.0156 21
  862.9000 144348.8594 22
  863.0000 142234.1250 22
//