MassBank Record: NGA00730



 Anthranoyllycoctonine; 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: NGA00730
RECORD_TITLE: Anthranoyllycoctonine; 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$NAME: Anthranoyllycoctonine CH$COMPOUND_CLASS: Alkaloids CH$FORMULA: C32H46N2O8 CH$EXACT_MASS: 586.73202 CH$SMILES: CCN1C[C@]2(COC(=O)c3ccccc3N)CC[C@H](OC)C34C5C[C@@H]6[C@@H](OC)C[C@@](O)(C5[C@H]6OC)C(O)([C@@H](OC)C32)[C@@H]14 CH$IUPAC: InChI=1S/C32H46N2O8/c1-6-34-15-29(16-42-27(35)17-9-7-8-10-20(17)33)12-11-22(39-3)31-19-13-18-21(38-2)14-30(36,23(19)24(18)40-4)32(37,28(31)34)26(41-5)25(29)31/h7-10,18-19,21-26,28,36-37H,6,11-16,33H2,1-5H3/t18-,19?,21+,22+,23?,24+,25?,26+,28+,29+,30-,31?,32?/m1/s1 CH$LINK: CAS 22413-78-1 CH$LINK: PUBCHEM CID:390313 CH$LINK: INCHIKEY NNDHDYDFEDRMGH-MQKBBZEOSA-N
AC$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$SPLASH: splash10-000i-0000090000-e366945015917496a620 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 586.4 1.55 1 586.5 3.48 3 586.6 7.27 7 586.7 13.15 13 586.8 21.61 21 586.9 34.11 34 587.0 51.63 51 587.1 71.99 71 587.2 89.82 89 587.3 100.0 99 587.4 99.92 99 587.5 88.69 88 587.6 66.98 66 587.7 39.51 39 587.8 14.97 14 587.9 1.09 1 //