ACCESSION: MSBNK-RIKEN_NPDepo-CB000172
RECORD_TITLE: Crassicauline A; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Terpenoid alkaloids, Diterpene alkaloid, Aconitum alkaloid
CH$NAME: Crassicauline A
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C35H49NO10
CH$EXACT_MASS: 643.7815
CH$SMILES: CCN1C[C@]2(COC)CCC(OC)[C@@]34C5C[C@]6(O)C(OC)C[C@@](OC(C)=O)(C5[C@H]6OC(=O)c5ccc(OC)cc5)C(C(OC)C23)[C@@H]14
CH$IUPAC: InChI=1S/C35H49NO10/c1-8-36-17-32(18-40-3)14-13-23(42-5)35-22-15-33(39)24(43-6)16-34(46-19(2)37,26(29(35)36)27(44-7)28(32)35)25(22)30(33)45-31(38)20-9-11-21(41-4)12-10-20/h9-12,22-30,39H,8,13-18H2,1-7H3/t22?,23?,24?,25?,26?,27?,28?,29-,30-,32+,33+,34-,35+/m1/s1
CH$LINK: CAS
79592-91-9
CH$LINK: CHEMSPIDER
138632 10227251
CH$LINK: INCHIKEY
GAZDXIGXYWVWQX-MFPSJDIESA-N
CH$LINK: PUBCHEM
CID:44662911
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: splash10-0006-0000019000-d9999acea835bcf38105
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
551.5000 346622.0313 33
551.6000 556539.8125 53
551.7000 809335.5625 78
551.8000 708508.9375 68
551.9000 632184.0625 61
552.0000 635684.3125 61
552.1000 585319.6875 56
552.2000 540594.2500 52
552.3000 502480.3438 48
552.4000 330968.0625 31
552.9000 225279.9844 21
583.4000 234419.5313 22
583.5000 618960.8750 59
583.6000 1167041.7500 113
583.7000 1284591.7500 125
583.8000 1365681.0000 133
583.9000 1487411.7500 145
584.0000 1527859.2500 149
584.1000 1482744.7500 145
584.2000 1433157.8750 140
584.3000 1243366.7500 121
584.4000 980167.3125 95
584.5000 551192.1250 53
584.6000 911037.4375 88
584.7000 569276.7500 55
584.8000 584444.5000 56
584.9000 801168.3750 77
585.0000 530093.4375 51
585.1000 504133.2813 48
585.2000 526009.8125 50
585.3000 455810.3438 43
585.4000 349636.0938 33
643.2000 249295.6094 23
643.3000 1917651.1250 187
643.4000 4468944.5000 439
643.5000 7660102.5000 753
643.6000 9170656.0000 902
643.7000 9594283.0000 944
643.8000 9927973.0000 976
643.9000 10045621.0000 988
644.0000 10090637.0000 993
644.1000 10151309.0000 999
644.2000 9975810.0000 981
644.3000 9559185.0000 940
644.4000 7769096.5000 764
644.5000 5383190.0000 529
644.6000 6145759.5000 604
644.7000 6562871.5000 645
644.8000 6668850.5000 655
644.9000 6916007.5000 680
645.0000 6934191.0000 682
645.1000 6947121.0000 683
645.2000 6666517.0000 655
645.3000 6165788.5000 606
645.4000 5342743.0000 525
645.5000 3005645.5000 295
645.6000 3030536.0000 297
645.7000 3133210.0000 307
645.8000 3051537.5000 299
645.9000 3174824.2500 311
646.0000 3788437.5000 372
646.1000 3579686.2500 351
646.2000 2892665.0000 283
646.3000 2597380.2500 254
646.4000 2044146.0000 200
646.5000 998251.8750 97
646.6000 874187.3750 85
646.7000 790862.0625 76
646.8000 811669.0625 78
646.9000 801362.8750 77
647.0000 714926.1250 69
647.1000 752164.8125 73
647.2000 724940.6875 70
647.3000 665144.8125 64
647.4000 458143.9063 44
647.5000 227710.7031 21
//
