MassBank Record: CB000324



 Acetyldiphyllin; LC-ESI-QQQ; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

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

CH$NAME: Acetyldiphyllin CH$COMPOUND_CLASS: Lignans CH$FORMULA: C23H18O8 CH$EXACT_MASS: 422.39511000000005 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$LINK: INCHIKEY KEGZEHANNYRNOK-UHFFFAOYSA-N
AC$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 //