MassBank Record: NGA02230



 Aconifine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA02230
RECORD_TITLE: Aconifine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$NAME: Aconifine CH$COMPOUND_CLASS: Alkaloids CH$FORMULA: C34H47NO12 CH$EXACT_MASS: 661.75319 CH$SMILES: CCN1C[C@@]2(COC)C3[C@@H](OC)[C@H]4[C@@H]1[C@]3([C@@H](OC)C[C@H]2O)[C@]1(O)C[C@]2(O)[C@@H](OC)[C@H](O)[C@@]4(OC(C)=O)C1[C@H]2OC(=O)c1ccccc1 CH$IUPAC: InChI=1S/C34H47NO12/c1-7-35-15-30(16-42-3)19(37)13-20(43-4)33-23(30)22(44-5)21(25(33)35)34(47-17(2)36)24-27(46-29(39)18-11-9-8-10-12-18)31(40,14-32(24,33)41)28(45-6)26(34)38/h8-12,19-28,37-38,40-41H,7,13-16H2,1-6H3/t19-,20+,21+,22+,23?,24?,25-,26+,27-,28+,30+,31-,32+,33-,34+/m1/s1 CH$LINK: CAS 41849-35-8 CH$LINK: PUBCHEM CID:390310 2302257 CH$LINK: INCHIKEY GMSKTJVHWUUOMY-GHBKSVICSA-N
AC$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$SPLASH: splash10-03di-0000009000-8f1485b2addefdda8392 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 661.3 0.63 0 661.4 1.84 1 661.5 4.52 4 661.6 9.15 9 661.7 16.46 16 661.8 27.67 27 661.9 43.23 43 662.0 61.27 61 662.1 78.33 78 662.2 91.58 91 662.3 99.49 99 662.4 100.0 99 662.5 89.56 89 662.6 66.77 66 662.7 37.31 37 662.8 12.13 12 662.9 0.0 0 //