ACCESSION: MSBNK-RIKEN_NPDepo-CB000191
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$SMILES: CCN1C[C@]2(OC(=O)c3ccccc3N=C(C)O)CC[C@H](OC)[C@]34C1[C@H](CC23)[C@@]1(O)C[C@H](OC)[C@H]2CC4[C@]1(O)[C@H]2OC
CH$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$LINK: INCHIKEY
NWBWCXBPKTTZNQ-GZGPSRNVSA-N
CH$LINK: PUBCHEM
CID:16464737
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: splash10-0019-0000090000-17db837994c311abd727
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
141.5000 323536.5938 43
141.6000 502522.2813 67
141.7000 481237.0625 64
141.8000 446139.9063 59
141.9000 319847.1250 42
142.0000 325523.2813 43
142.1000 266208.1875 35
142.2000 237354.7344 31
142.3000 202825.2344 26
567.0000 172269.0625 22
567.1000 187594.4844 24
584.3000 269613.8438 35
584.4000 2336937.0000 317
584.5000 2787618.2500 378
584.6000 5602860.0000 761
584.7000 6884803.5000 936
584.8000 7236625.0000 984
584.9000 7278818.0000 990
585.0000 7344471.0000 999
585.1000 7331132.0000 997
585.2000 7143537.5000 971
585.3000 6641584.0000 903
585.4000 6313694.5000 858
585.5000 3194309.7500 433
585.6000 3139062.0000 426
585.7000 3607622.5000 490
585.8000 3819813.5000 519
585.9000 4281184.5000 581
586.0000 4322714.0000 587
586.1000 4408517.5000 599
586.2000 4251952.5000 577
586.3000 3921604.7500 532
586.4000 3131021.0000 425
586.5000 2897639.5000 393
586.6000 1495079.7500 202
586.7000 1161704.7500 157
586.8000 1095199.8750 148
586.9000 1265482.2500 171
587.0000 1231331.3750 166
587.1000 1212410.8750 164
587.2000 1230006.8750 166
587.3000 1143541.0000 154
587.4000 1051872.5000 142
587.5000 401488.1563 53
587.6000 279073.9688 36
587.7000 202446.8906 26
587.8000 315684.7188 41
587.9000 218056.1094 28
588.0000 246625.7031 32
588.1000 354755.0938 47
588.2000 287871.9375 38
588.3000 222880.7813 29
588.4000 197811.4219 25
600.7000 292507.2813 38
600.8000 367999.2813 49
600.9000 300075.5000 39
601.0000 342362.3750 45
601.1000 282858.0938 37
601.2000 426935.9375 57
601.3000 338672.7500 45
601.4000 223448.3281 29
602.2000 174823.2656 22
//
