MassBank Record: CB000173



 Methyllycaconitine; LC-ESI-QQQ; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CB000173
RECORD_TITLE: Methyllycaconitine; LC-ESI-QQQ; MS; [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$NAME: Methyllycaconitine CH$COMPOUND_CLASS: Alkaloids CH$FORMULA: C37H50N2O10 CH$EXACT_MASS: 682.8184500000001 CH$SMILES: CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)CC[C@H](OC)[C@@]34C5C[C@@H]6[C@@H](OC)C[C@@](O)(C5[C@H]6OC)[C@@](O)(C(OC)C23)C14 CH$IUPAC: InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/t19?,21-,22?,24+,25+,27?,28+,29?,30?,33?,34+,35-,36+,37-/m1/s1 CH$LINK: CAS 21019-30-7 CH$LINK: PUBCHEM CID:4450894 CH$LINK: INCHIKEY XLTANAWLDBYGFU-OQXBGOKZSA-N
AC$INSTRUMENT: ABSciex API3200 LC/MS system AC$INSTRUMENT_TYPE: LC-ESI-QQQ AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001i-0000009000-a3d23ff0d57eaf7cc829 PK$NUM_PEAK: 42 PK$PEAK: m/z int. rel.int. 682.3000 171074.7344 26 682.4000 1038991.0000 163 682.5000 2612061.5000 411 682.6000 4571034.5000 720 682.7000 5619067.5000 886 682.8000 5588295.5000 881 682.9000 5711825.0000 900 683.0000 5560439.5000 876 683.1000 5941966.0000 936 683.2000 6334868.0000 999 683.3000 5370988.5000 846 683.4000 4389896.5000 691 683.5000 2367043.7500 372 683.6000 2497720.2500 393 683.7000 3375262.0000 531 683.8000 3292422.5000 518 683.9000 3362865.2500 529 684.0000 3833648.7500 604 684.1000 4166901.7500 656 684.2000 3275213.2500 516 684.3000 3103701.0000 488 684.4000 2556641.2500 402 684.5000 1133351.7500 177 684.6000 1149978.0000 180 684.7000 1265923.8750 198 684.8000 1329074.0000 208 684.9000 1375452.3750 216 685.0000 1430581.2500 224 685.1000 1584446.3750 249 685.2000 1907490.3750 300 685.3000 1343512.5000 211 685.4000 1074576.7500 168 685.5000 373943.3750 58 685.6000 317793.5625 49 685.7000 319835.3438 49 685.8000 345795.5313 53 685.9000 291687.5000 45 686.0000 353525.2500 54 686.1000 308459.5313 47 686.2000 298542.1250 46 686.3000 286437.1563 44 686.4000 233641.6875 35 //