MassBank Record: CB000075



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

ACCESSION: CB000075
RECORD_TITLE: Vincristine sulfate; 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
COMMENT: SubCategory_DNP: Alkaloids derived from tryptophan, Secologanin typtamine alkaloids, Indole alkaloids

CH$NAME: Vincristine sulfate CH$COMPOUND_CLASS: Alkaloids CH$FORMULA: C46H58N4O14S CH$EXACT_MASS: 923.0575600000001 CH$SMILES: CC[C@]1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)C3C45CCN4CC=C[C@@](CC)(C(OC(C)=O)[C@]3(O)C(=O)OC)[C@H]45)C2)C1.O=S(=O)(O)O CH$IUPAC: InChI=1S/C46H56N4O10.H2O4S/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6;1-5(2,3)4/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3;(H2,1,2,3,4)/t28?,37-,38?,39?,42-,43+,44?,45-,46-;/m0./s1 CH$LINK: CAS 2068-78-2 CH$LINK: PUBCHEM CID:21111883 CH$LINK: INCHIKEY AQTQHPDCURKLKT-JTHKZTNMSA-N
AC$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$SPLASH: splash10-03di-0005900020-70fca2457efc35e15bb8 PK$NUM_PEAK: 188 PK$PEAK: m/z int. rel.int. 142.1000 471348.0000 42 339.2000 242760.2188 21 343.6000 262533.0000 23 343.7000 347939.1563 31 343.8000 335452.5000 30 343.9000 316479.7500 28 344.0000 370997.8750 33 344.1000 404914.6250 36 344.2000 443088.7813 40 344.3000 379912.8438 34 344.4000 371397.9688 33 344.5000 242245.8594 21 352.4000 431202.2500 39 352.5000 937324.1250 86 352.6000 1156082.6250 106 352.7000 1266947.6250 117 352.8000 1367183.5000 126 352.9000 1448846.2500 134 353.0000 1782213.0000 165 353.1000 1677862.6250 155 353.2000 1713351.0000 158 353.3000 1621144.5000 150 353.4000 1626487.6250 150 353.5000 1163797.3750 107 353.6000 899892.9375 82 353.7000 895806.8125 82 353.8000 872976.6250 80 353.9000 676448.1875 62 354.0000 361340.0625 32 354.1000 288392.0625 25 354.2000 240388.6094 21 361.4000 401685.8438 36 361.5000 809257.7500 74 361.6000 997271.3750 91 361.7000 1109879.3750 102 361.8000 1166397.7500 107 361.9000 1225030.3750 113 362.0000 1398557.0000 129 362.1000 1562797.6250 144 362.2000 1473105.1250 136 362.3000 1468904.8750 135 362.4000 1424873.2500 131 362.5000 913665.1250 84 362.6000 821230.0625 75 362.7000 701421.4375 64 362.8000 664076.0000 60 362.9000 639845.7500 58 363.0000 311879.4063 28 366.7000 246931.9063 22 366.8000 276876.9063 24 366.9000 375941.1250 34 367.0000 325680.4063 29 367.1000 333652.4063 30 367.2000 321965.8438 29 367.3000 319308.5313 28 367.4000 285791.8125 25 367.5000 361597.2188 32 373.9000 236159.7188 21 374.0000 259961.4063 23 374.1000 307821.9688 27 374.2000 271733.6875 24 374.3000 299535.6563 26 374.4000 272133.7188 24 382.4000 669590.6250 61 382.5000 1461561.6250 135 382.6000 1405186.1250 129 382.7000 1532795.3750 141 382.8000 1613401.1250 149 382.9000 2023487.1250 187 383.0000 2048574.7500 189 383.1000 2219615.5000 205 383.2000 2229102.2500 206 383.3000 2097207.0000 194 383.4000 1998142.7500 185 383.5000 1323980.5000 122 383.6000 1082734.5000 99 383.7000 1153339.3750 106 383.8000 1070390.8750 98 383.9000 1014529.4375 93 384.0000 477376.9688 43 384.1000 376626.9063 34 384.2000 334795.3750 30 384.3000 243103.0625 21 384.4000 251246.4688 22 391.4000 506750.5000 46 391.5000 1035702.6250 95 391.6000 1478848.2500 136 391.7000 1626201.8750 150 391.8000 1816444.0000 168 391.9000 2016401.0000 186 392.0000 2350282.2500 218 392.1000 2282505.5000 211 392.2000 2067119.0000 191 392.3000 2068576.3750 191 392.4000 2118237.0000 196 392.5000 1355697.0000 125 392.6000 1155682.3750 106 392.7000 1130537.7500 104 392.8000 1013586.7500 93 392.9000 854575.3125 78 393.0000 529895.0000 48 393.1000 491577.9688 44 393.2000 554353.9375 50 393.3000 391085.0625 35 403.5000 293506.6563 26 403.6000 425830.4063 38 403.7000 420230.0625 38 403.8000 709307.8125 65 403.9000 557811.2500 50 404.0000 453003.7813 41 404.1000 594356.8125 54 404.2000 525809.0000 48 404.3000 560640.0000 51 404.4000 477234.0938 43 404.5000 282677.3125 25 404.6000 300192.8750 26 404.7000 280734.3750 25 404.8000 243960.2500 21 412.2000 368597.7500 33 412.3000 1333581.0000 123 412.4000 4293735.5000 399 412.5000 7905249.0000 735 412.6000 9575170.0000 891 412.7000 8827487.0000 821 412.8000 9713835.0000 904 412.9000 9546539.0000 888 413.0000 10061205.0000 936 413.1000 10581956.0000 985 413.2000 10728851.0000 999 413.3000 10536639.0000 981 413.4000 10052976.0000 936 413.5000 8056890.0000 749 413.6000 7352697.0000 684 413.7000 7075677.0000 658 413.8000 7078362.0000 658 413.9000 5886763.0000 547 414.0000 3839474.0000 356 414.1000 3272547.7500 304 414.2000 3020587.5000 280 414.3000 2787770.5000 258 414.4000 2191985.2500 203 414.5000 1140138.3750 105 414.6000 761825.8750 70 414.7000 738338.5000 67 414.8000 580927.2500 53 414.9000 420630.0625 38 433.0000 487977.7500 44 433.1000 670447.9375 61 433.2000 750339.2500 68 433.3000 499092.8125 45 433.4000 532009.4375 48 433.5000 606443.3125 55 433.6000 607557.6875 55 433.7000 583298.8125 53 433.8000 495835.3438 45 433.9000 310622.1875 27 824.3000 626816.1875 57 824.4000 2170869.2500 201 824.5000 3000814.5000 278 824.6000 2468633.0000 229 824.7000 2232331.0000 207 824.8000 3231687.5000 300 824.9000 2634159.5000 244 825.0000 2318279.7500 215 825.1000 2300278.5000 213 825.2000 2166669.2500 200 825.3000 2080577.1250 192 825.4000 1775212.2500 164 825.5000 1444017.6250 133 825.6000 1335152.7500 123 825.7000 1393356.6250 128 825.8000 1484134.6250 137 825.9000 1522623.1250 140 826.0000 1539366.8750 142 826.1000 1620115.6250 150 826.2000 1440931.6250 133 826.3000 1169626.2500 108 826.4000 1008872.1250 93 826.5000 632216.5000 57 826.6000 483005.9688 44 826.7000 543181.6250 49 826.8000 546124.6875 49 826.9000 526551.9375 48 827.0000 581698.7500 53 827.1000 542581.6250 49 827.2000 587641.9375 53 827.3000 402828.7500 36 827.4000 326051.8750 29 //