ACCESSION: MSBNK-RIKEN_NPDepo-CB000180
RECORD_TITLE: Isotalatizidine; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: Formula(Parent): C23H37NO5
COMMENT: Bottle Name:Isotalatizidine
COMMENT: PRIME Parent Name:Isotalatizidine
COMMENT: PRIME in-house No.:V0317
COMMENT: SubCategory_DNP: Terpenoid alkaloids, Diterpene alkaloid, Aconitum alkaloid
CH$NAME: (1S,4S,5S,6S,8S,9S,10S,13S,16S)-11-ethyl-6-methoxy-13-(methoxymethyl)-11-azahexacyclo(7.7.2.1(2,5).0(1,10).0(3,8).0(13,17))nonadecane-4,8,16-triol
CH$NAME: Isotalatizidine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C23H37NO5
CH$EXACT_MASS: 407.555
CH$SMILES: CCN1C[C@]2(COC)CC[C@H](O)[C@@]34C5C[C@@H]6[C@@H](OC)C[C@@](O)(C5[C@H]6O)[C@@H](CC23)C14
CH$IUPAC: InChI=1S/C23H37NO5/c1-4-24-10-21(11-28-2)6-5-17(25)23-13-7-12-15(29-3)9-22(27,18(13)19(12)26)14(20(23)24)8-16(21)23/h12-20,25-27H,4-11H2,1-3H3/t12-,13?,14+,15+,16?,17+,18?,19+,20?,21+,22+,23-/m1/s1
CH$LINK: CAS
7633-68-3
CH$LINK: CHEMSPIDER
2341145
CH$LINK: INCHIKEY
RBSZCNOWHDHRFZ-SZLAVOCHSA-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: splash10-0a4i-0000900000-fe7a1bf742954750b1c8
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
100.4000 247666.3906 22
100.5000 800895.1250 75
100.6000 1269739.3750 120
100.7000 1459698.7500 139
100.8000 1300011.6250 123
100.9000 1340879.3750 127
101.0000 1163975.2500 110
101.1000 868251.0625 82
101.2000 623044.5625 58
101.3000 302535.1875 28
118.6000 304237.9688 28
118.7000 292128.9063 27
118.8000 396947.2500 37
118.9000 236124.9531 21
358.1000 272641.0938 25
389.5000 251071.9688 23
389.6000 551147.5625 51
389.7000 890387.8750 84
389.8000 829275.5000 78
389.9000 933147.6875 88
390.0000 923687.6250 87
390.1000 1058778.3750 100
390.2000 946959.4375 89
390.3000 939769.8125 89
390.4000 754729.5625 71
390.5000 543201.0000 51
390.6000 354565.8750 33
390.7000 342456.9063 31
390.8000 323347.4375 30
390.9000 264127.0313 24
391.0000 266208.2500 24
407.3000 368756.0938 34
407.4000 2979185.7500 284
407.5000 7417502.0000 711
407.6000 8528123.0000 817
407.7000 9024971.0000 865
407.8000 8390383.0000 804
407.9000 9084190.0000 870
408.0000 8929234.0000 856
408.1000 10417690.0000 999
408.2000 9775537.0000 937
408.3000 8846362.0000 848
408.4000 8023899.5000 769
408.5000 5988454.5000 573
408.6000 4355068.0000 417
408.7000 4247979.0000 406
408.8000 4654765.0000 445
408.9000 4556002.0000 436
409.0000 4587031.0000 439
409.1000 4793640.0000 459
409.2000 4958435.0000 474
409.3000 4652873.0000 445
409.4000 4608410.0000 441
409.5000 3521062.5000 336
409.6000 1791560.7500 170
409.7000 1492241.7500 142
409.8000 1437751.2500 137
409.9000 1405019.3750 133
410.0000 1451563.1250 138
410.1000 1345420.1250 128
410.2000 1282605.0000 122
410.3000 1240980.5000 118
410.4000 1002395.9375 95
410.5000 764568.1250 72
410.6000 350025.0313 32
410.7000 231205.7188 21
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