ACCESSION: MSBNK-RIKEN_NPDepo-CB000195
RECORD_TITLE: Lycaconitine; 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$NAME: Lycaconitine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₃₆H₄₈N₂O₁₀
CH$EXACT_MASS: 668.7914
CH$SMILES: CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)CCC3=O)CC[C@H](OC)[C@]34C5C[C@@H]6[C@@H](OC)C[C@@](O)(C5[C@H]6OC)[C@](O)(C13)[C@@H](OC)C24
CH$IUPAC: InChI=1S/C36H48N2O10/c1-6-37-17-33(18-48-31(41)19-9-7-8-10-22(19)38-25(39)11-12-26(38)40)14-13-24(45-3)35-21-15-20-23(44-2)16-34(42,27(21)28(20)46-4)36(43,32(35)37)30(47-5)29(33)35/h7-10,20-21,23-24,27-30,32,42-43H,6,11-18H2,1-5H3/t20-,21?,23+,24+,27?,28+,29?,30+,32?,33+,34-,35+,36-/m1/s1
CH$LINK: CAS 25867-19-0
CH$LINK: CHEMSPIDER 141859 390347
CH$LINK: INCHIKEY KFXVNXQXPRPLQA-RXSGGJJFSA-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$SPLASH: splash10-014i-0000009000-801fafc4efe5a395e178
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  148.4000 222567.6250 22
  668.3000 1307403.8750 138
  668.4000 4386779.5000 467
  668.5000 7612078.5000 811
  668.6000 8710673.0000 929
  668.7000 8728297.0000 931
  668.8000 8385273.5000 894
  668.9000 9202519.0000 981
  669.0000 9363290.0000 999
  669.1000 9264678.0000 988
  669.2000 9017128.0000 962
  669.3000 7735432.5000 825
  669.4000 6088986.5000 649
  669.5000 4283219.0000 456
  669.6000 5164799.0000 550
  669.7000 5518565.5000 588
  669.8000 5375056.5000 573
  669.9000 5561777.0000 592
  670.0000 6106487.5000 651
  670.1000 5632868.5000 600
  670.2000 5582053.5000 595
  670.3000 4780738.5000 509
  670.4000 3677797.2500 391
  670.5000 2355306.2500 250
  670.6000 2362065.5000 251
  670.7000 2368220.5000 251
  670.8000 2724643.0000 289
  670.9000 2772922.0000 295
  671.0000 2732609.0000 290
  671.1000 2654276.0000 282
  671.2000 2763266.2500 294
  671.3000 2207209.7500 234
  671.4000 1530574.8750 162
  671.5000 1867322.8750 198
  671.6000 726845.0625 76
  671.7000 587197.1875 61
  671.8000 670961.7500 70
  671.9000 706447.0625 74
  672.0000 635959.2500 66
  672.1000 538314.3125 56
  672.2000 559074.4375 58
  672.3000 433065.4688 45
  672.4000 369578.0938 38
  672.9000 237534.2188 24
//