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
//