MassBank Record: CB000251



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

ACCESSION: CB000251
RECORD_TITLE: Visnadine; 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, Coumarins, Chromans

CH$NAME: Visnadine CH$COMPOUND_CLASS: Benzopyranoids CH$FORMULA: C21H24O7 CH$EXACT_MASS: 388.42123000000004 CH$SMILES: CCC(C)C(=O)O[C@@H]1[C@H](OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C CH$IUPAC: InChI=1S/C21H24O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h7-11,18-19H,6H2,1-5H3/t11?,18-,19-/m1/s1 CH$LINK: CAS 477-32-7 CH$LINK: PUBCHEM CID:390669 9751 CH$LINK: INCHIKEY GVBNSPFBYXGREE-CDDDFZJFSA-N
AC$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$SPLASH: splash10-004i-0069200000-edfcd86ef14aebacd4aa PK$NUM_PEAK: 142 PK$PEAK: m/z int. rel.int. 142.4000 221705.8438 35 226.3000 420449.9688 68 226.4000 793156.6250 129 226.5000 1001351.5000 164 226.6000 1222497.2500 200 226.7000 1305803.1250 214 226.8000 1797938.2500 295 226.9000 1534509.3750 252 227.0000 1945719.1250 320 227.1000 1324494.6250 217 227.2000 1230197.7500 202 227.3000 1038664.2500 170 227.4000 796726.9375 130 227.5000 356885.5313 57 227.6000 256498.2969 41 227.7000 275259.6250 44 227.8000 244107.4375 39 227.9000 280860.0625 45 228.0000 294721.0938 47 228.1000 298361.3125 48 228.2000 285270.3750 46 228.3000 197694.1094 31 228.4000 199584.2188 31 244.3000 263568.7813 42 244.4000 1621665.7500 266 244.5000 2959671.5000 487 244.6000 3388032.0000 558 244.7000 3458387.0000 570 244.8000 3416734.0000 563 244.9000 3456566.7500 569 245.0000 3322227.0000 547 245.1000 3246061.7500 534 245.2000 3509560.7500 578 245.3000 3579425.2500 589 245.4000 1927727.7500 317 245.5000 930996.5000 152 245.6000 795326.8125 130 245.7000 649926.5000 106 245.8000 798196.9375 130 245.9000 637325.5000 104 246.0000 656926.8750 107 246.1000 547509.0625 89 246.2000 540508.6875 88 246.3000 533858.0625 87 246.4000 383207.3750 62 246.5000 182783.0313 29 328.3000 242777.3438 39 328.4000 2385840.0000 392 328.5000 4492850.5000 740 328.6000 5805304.0000 957 328.7000 5976606.5000 985 328.8000 6056692.0000 999 328.9000 5940693.5000 979 329.0000 6048782.5000 997 329.1000 5893301.5000 972 329.2000 5457099.0000 900 329.3000 4951524.5000 816 329.4000 4077650.7500 672 329.5000 2337607.2500 384 329.6000 2091189.2500 344 329.7000 1975050.8750 325 329.8000 2029865.0000 334 329.9000 2168264.7500 356 330.0000 2196756.7500 361 330.1000 2062977.6250 339 330.2000 1911836.3750 314 330.3000 1707492.0000 280 330.4000 1434822.5000 235 330.5000 642785.8750 105 330.6000 425560.4063 69 330.7000 436691.1875 71 330.8000 384607.5000 62 330.9000 532948.0625 86 331.0000 526367.6875 85 331.1000 309492.0625 50 331.2000 384047.4375 62 331.3000 314742.5000 50 331.4000 249007.7813 40 388.5000 169902.1406 27 388.6000 230246.4063 37 388.7000 277149.7813 44 388.8000 302491.5625 48 388.9000 358355.5625 58 389.0000 336934.0938 54 389.1000 402248.7188 65 389.2000 321392.8750 52 389.3000 260698.5938 42 389.4000 212675.1719 34 389.5000 168992.0469 26 405.4000 473863.8125 77 405.5000 1302303.0000 214 405.6000 2023844.7500 333 405.7000 2141102.7500 352 405.8000 2287273.2500 376 405.9000 2288253.2500 376 406.0000 2326686.2500 383 406.1000 2160214.0000 355 406.2000 2085519.2500 343 406.3000 1840501.3750 302 406.4000 1499857.2500 246 406.5000 787626.2500 129 406.6000 654406.7500 107 406.7000 578171.3125 94 406.8000 621294.3750 101 406.9000 599172.7500 97 407.0000 643065.9375 105 407.1000 642855.9375 105 407.2000 671347.8750 109 407.3000 723221.6250 118 407.4000 513906.7500 83 407.5000 180612.8906 28 407.6000 137279.8125 21 410.7000 166471.8906 26 433.9000 136859.7500 21 776.5000 189013.5000 30 776.6000 215125.3594 34 776.7000 246767.5938 39 776.8000 251877.9844 40 776.9000 267769.0938 43 777.0000 267769.0938 43 777.1000 260768.6406 42 777.2000 220515.7344 35 777.3000 150510.7500 23 778.0000 159261.3594 25 778.1000 160731.4844 25 793.5000 186983.3594 29 793.6000 316352.5625 51 793.7000 562840.1875 91 793.8000 638095.5000 104 793.9000 416389.7188 67 794.0000 388387.7188 63 794.1000 396438.2813 64 794.2000 319992.7813 51 794.3000 276239.7188 44 794.6000 167731.9688 26 794.7000 241097.2188 38 794.8000 237456.9375 38 794.9000 214985.3594 34 795.0000 209734.9844 33 795.1000 218625.6094 35 795.2000 193843.8281 31 795.3000 138119.8594 21 //