ACCESSION: MSBNK-RIKEN_NPDepo-CB000182
RECORD_TITLE: Lycoctonine; 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): C25H41NO7
COMMENT: Bottle Name:Lycoctonine
COMMENT: PRIME Parent Name:Lycoctonine
COMMENT: PRIME in-house No.:V0307
COMMENT: SubCategory_DNP: Terpenoid alkaloids, Diterpene alkaloid, Aconitum alkaloid

CH$NAME: (1S,4S,9S,13S,16S,18S,5R,8R)-11-ethyl-13-(hydroxymethyl)-4,6,16,18-tetramethoxy-11-azahexacyclo(7.7.2.1(2,5).0(1,10).0(3,8).0(13,17))nonadecane-8,9-diol
CH$NAME: Lycoctonine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₅H₄₁NO₇
CH$EXACT_MASS: 467.608
CH$SMILES: CCN1C[C@]2(CO)CC[C@H](OC)[C@]34C5C[C@@H]6[C@@H](OC)C[C@@](O)(C5[C@H]6OC)[C@](O)(C13)[C@@H](OC)C24
CH$IUPAC: InChI=1S/C25H41NO7/c1-6-26-11-22(12-27)8-7-16(31-3)24-14-9-13-15(30-2)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14?,15+,16+,17?,18+,19?,20+,21?,22+,23-,24+,25-/m1/s1
CH$LINK: CAS 26000-17-9
CH$LINK: CHEMSPIDER 90281 390348 10145862
CH$LINK: INCHIKEY YOTUXHIWBVZAJQ-XYUATOPGSA-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$SPLASH: splash10-014i-0000900000-185b293b55ad59180142
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  403.6000 233833.7656 23
  403.7000 299143.2813 29
  403.8000 327828.3125 32
  403.9000 379649.0313 37
  404.0000 359302.0938 35
  404.1000 314140.3125 31
  404.2000 341487.8125 34
  404.3000 298318.0625 29
  404.4000 328653.5938 32
  435.6000 271425.9063 26
  435.7000 414423.9375 41
  435.8000 453695.0313 45
  435.9000 438384.9375 44
  436.0000 523358.5313 52
  436.1000 482721.4688 48
  436.2000 490091.8750 49
  436.3000 466073.9063 46
  436.4000 434571.6875 43
  436.5000 361692.5000 36
  467.4000 866696.0625 88
  467.5000 3681494.7500 377
  467.6000 6818003.5000 699
  467.7000 8742458.0000 897
  467.8000 9306054.0000 954
  467.9000 9511318.0000 976
  468.0000 9683171.0000 993
  468.1000 9735107.0000 999
  468.2000 9532918.0000 978
  468.3000 9417096.0000 966
  468.4000 8518668.0000 874
  468.5000 6831065.0000 700
  468.6000 4524115.5000 463
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  468.9000 5022232.5000 514
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  469.2000 5114548.5000 524
  469.3000 5074793.5000 520
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  469.5000 3959181.5000 405
  469.6000 2473538.5000 253
  469.7000 1529466.8750 156
  469.8000 1568482.0000 160
  469.9000 1527417.8750 155
  470.0000 1630348.0000 166
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  470.2000 1589853.5000 162
  470.3000 1670871.3750 170
  470.4000 1424687.1250 145
  470.5000 1016324.6250 103
  470.6000 444987.0313 44
  470.7000 405004.5313 40
  470.8000 316160.8125 31
  470.9000 313002.0000 31
  471.0000 279650.0625 27
  471.1000 266815.7813 26
  471.2000 285341.5000 28
  471.3000 310184.7500 30
  471.4000 407992.5313 40
//