MassBank Record: NGA02171



 Aconine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA02171
RECORD_TITLE: Aconine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$NAME: Aconine CH$COMPOUND_CLASS: Alkaloids CH$FORMULA: C25H41NO9 CH$EXACT_MASS: 499.60682 CH$SMILES: CCN1C[C@@]2(COC)C3[C@@H](OC)[C@H]4[C@@H]1[C@@]3(C1C[C@]3(O)[C@@H](OC)[C@H](O)[C@@]4(O)C1[C@H]3O)[C@@H](OC)C[C@H]2O CH$IUPAC: InChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11?,12-,13+,14?,15+,16+,17?,18-,19-,20+,21+,22+,23-,24+,25-/m1/s1 CH$LINK: CAS 509-20-6 CH$LINK: PUBCHEM CID:10202348 CH$LINK: INCHIKEY SQMGCPHFHQGPIF-MSRBPFTCSA-N
AC$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$SPLASH: splash10-0udi-0000190000-549b0666a046843fb1a6 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 499.4 0.95 0 499.5 3.44 3 499.6 7.92 7 499.7 14.97 14 499.8 25.81 25 499.9 41.52 41 500.0 60.93 60 500.1 80.07 79 500.2 94.24 94 500.3 100.0 99 500.4 95.05 94 500.5 78.17 78 500.6 51.96 51 500.7 24.51 24 500.8 5.12 5 500.9 0.0 0 //