MassBank Record: CB000195



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

ACCESSION: CB000195
RECORD_TITLE: Lycaconitine; 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: Terpenoid alkaloids, Diterpene alkaloid, Aconitum alkaloid

CH$NAME: Lycaconitine CH$COMPOUND_CLASS: Alkaloids CH$FORMULA: C36H48N2O10 CH$EXACT_MASS: 668.79136 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: PUBCHEM CID: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 //