MassBank Record: NGA00580



 Aconitine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA00580
RECORD_TITLE: Aconitine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$NAME: Aconitine CH$COMPOUND_CLASS: Alkaloids CH$FORMULA: C34H47NO11 CH$EXACT_MASS: 645.75379 CH$SMILES: CCN1C[C@@]2(COC)C3[C@@H](OC)[C@H]4C1[C@@]3(C1C[C@]3(O)[C@@H](OC)[C@H](O)[C@@]4(OC(C)=O)C1[C@H]3OC(=O)c1ccccc1)[C@@H](OC)C[C@H]2O CH$IUPAC: InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19?,20-,21+,22?,23+,24+,25?,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1 CH$LINK: CAS 302-27-2 CH$LINK: PUBCHEM CID:214292 CH$LINK: INCHIKEY XFSBVAOIAHNAPC-DIOAZWHVSA-N
AC$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$SPLASH: splash10-0002-0000019000-a036deee2005ee0884d1 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 585.6 2.16 2 585.7 3.46 3 585.8 5.43 5 585.9 7.95 7 586.0 10.42 10 586.1 12.04 12 586.2 12.33 12 586.3 11.19 11 586.4 8.73 8 586.5 5.42 5 586.6 2.26 2 645.2 1.88 1 645.3 3.57 3 645.4 6.47 6 645.5 10.8 10 645.6 16.78 16 645.7 25.31 25 645.8 37.91 37 645.9 55.11 55 646.0 74.56 74 646.1 91.33 91 646.2 100.0 99 646.3 96.95 96 646.4 81.75 81 646.5 57.87 57 646.6 32.19 32 646.7 12.03 12 646.8 1.2 1 //