ACCESSION: MSBNK-RIKEN_NPDepo-CB000193
RECORD_TITLE: Aconitine; 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$NAME: Aconitine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C34H47NO11
CH$EXACT_MASS: 645.7538
CH$SMILES: CCN1C[C@@]2(COC)C3[C@@H](OC)[C@H]4C1[C@@]3(C1C[C@]3(O)[C@@H](OC)[C@H](O)[C@@]4(OC(C)=O)C1[C@H]3OC(=O)c1ccccc1)[C@@H](OC)C[C@H]2O
CH$IUPAC: InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19?,20-,21+,22?,23+,24+,25?,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1
CH$LINK: CAS
302-27-2
CH$LINK: CHEMSPIDER
214292
CH$LINK: INCHIKEY
XFSBVAOIAHNAPC-DIOAZWHVSA-N
CH$LINK: PUBCHEM
CID:6323706
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: splash10-0002-0000009000-0be72189203f6664c80b
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
142.3000 206860.7500 29
142.4000 165388.7813 23
585.6000 205106.6094 29
585.7000 392720.0000 56
585.8000 454115.2813 65
585.9000 422009.4375 61
586.0000 522687.9063 76
586.1000 496874.6563 72
586.2000 433628.6250 62
586.3000 415765.3750 60
586.4000 347723.7188 50
586.7000 153737.4219 21
586.8000 183944.1875 26
586.9000 169669.5938 24
587.0000 165614.1406 23
587.1000 189496.3281 26
587.2000 183380.9063 26
587.3000 173708.9531 24
645.3000 196609.4375 27
645.4000 1020898.2500 149
645.5000 2946325.7500 433
645.6000 5370574.5000 790
645.7000 6777980.5000 998
645.8000 6465646.5000 952
645.9000 6731295.5000 991
646.0000 6781424.5000 999
646.1000 6653854.5000 980
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646.3000 6393903.0000 941
646.4000 4904325.0000 722
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646.6000 2895632.5000 425
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646.8000 3800402.7500 559
646.9000 4026832.5000 592
647.0000 4110340.0000 605
647.1000 3904042.2500 574
647.2000 3821451.7500 562
647.3000 3659089.2500 538
647.4000 2895841.2500 426
647.5000 1504447.7500 220
647.6000 1295076.6250 189
647.7000 1354444.0000 198
647.8000 1445724.0000 212
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648.0000 1641818.2500 241
648.1000 1579811.8750 231
648.2000 1515133.8750 222
648.3000 1394725.0000 204
648.4000 1137508.8750 166
648.5000 470626.7813 68
648.6000 386862.1563 56
648.7000 334221.5625 48
648.8000 365941.0938 52
648.9000 381905.4063 55
649.0000 371943.8438 53
649.1000 333899.6875 48
649.2000 328138.3750 47
649.3000 288340.1875 41
649.4000 232094.7344 33
//
