ACCESSION: MSBNK-RIKEN_NPDepo-CB000190
RECORD_TITLE: Lappaconitine; 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$NAME: Lappaconitine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C32H44N2O8
CH$EXACT_MASS: 584.7161
CH$SMILES: CCN1C[C@]2(OC(=O)c3ccccc3N=C(C)O)CCC(OC)C34C2CC([C@@H]13)[C@@]1(O)C[C@H](OC)[C@H]2CC4[C@]1(O)C2OC
CH$IUPAC: InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20?,22+,23?,24?,25?,26-,27?,29-,30+,31?,32+/m1/s1
CH$LINK: CAS
32854-75-4
CH$LINK: CHEMSPIDER
3749
CH$LINK: INCHIKEY
NWBWCXBPKTTZNQ-FQGVCPELSA-N
CH$LINK: PUBCHEM
CID:23010488
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: splash10-0019-0000090000-380e97f19e3ea8ec3e1a
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
355.6000 204181.2500 23
355.7000 216626.5625 24
356.0000 195236.1719 22
503.2000 257851.7188 29
534.7000 310355.5313 36
534.8000 257462.8281 29
534.9000 274575.1563 31
535.0000 358581.1563 41
535.1000 594653.6875 70
535.2000 197958.5938 22
566.5000 215848.7344 24
566.8000 191735.9375 21
566.9000 231794.3125 26
584.3000 1006516.2500 119
584.4000 2806811.5000 335
584.5000 4966077.0000 593
584.6000 7307743.5000 873
584.7000 7677605.5000 918
584.8000 7763944.0000 928
584.9000 7530983.0000 900
585.0000 7931956.0000 948
585.1000 7453588.0000 891
585.2000 7610709.5000 910
585.3000 8353540.5000 999
585.4000 6884992.5000 823
585.5000 3285957.0000 392
585.6000 3699375.7500 441
585.7000 4448429.5000 531
585.8000 4515322.5000 539
585.9000 4628886.0000 553
586.0000 4634720.5000 553
586.1000 4771229.5000 570
586.2000 4435594.5000 529
586.3000 4254749.0000 508
586.4000 3255621.2500 388
586.5000 1856299.3750 221
586.6000 1554500.0000 185
586.7000 1783183.0000 212
586.8000 1775015.7500 211
586.9000 1762181.3750 209
587.0000 1906469.6250 227
587.1000 1764126.0000 210
587.2000 1719789.5000 204
587.3000 1505107.6250 179
587.4000 1213809.0000 144
587.5000 466700.0000 54
587.6000 403695.5313 47
587.7000 379193.7813 44
587.8000 325523.2500 37
587.9000 380749.4063 44
588.0000 361303.5938 42
588.1000 346135.8750 40
588.2000 360525.7500 42
588.3000 247739.9063 28
588.4000 309188.7500 36
//
