MassBank Record: NGA01428



 Lycaconitine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA01428
RECORD_TITLE: Lycaconitine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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: Agilent 6410 Triple Quadrupole LC/MS system AC$INSTRUMENT_TYPE: LC-ESI-QQQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-0000009000-fcc4b072c5da4508f440 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 668.3 0.74 0 668.4 1.9 1 668.5 3.97 3 668.6 6.96 6 668.7 11.37 11 668.8 18.98 18 668.9 31.87 31 669.0 49.82 49 669.1 69.39 69 669.2 86.12 86 669.3 96.99 96 669.4 100.0 99 669.5 92.68 92 669.6 73.47 73 669.7 45.86 45 669.8 19.14 19 669.9 2.24 2 //