ACCESSION: MSBNK-RIKEN_NPDepo-CB000173
RECORD_TITLE: Methyllycaconitine; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
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: 682.8185
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: CHEMSPIDER
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
//
