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MassBank Record: MSBNK-RIKEN_NPDepo-CB000199

Delsoline; LC-ESI-QQQ; MS; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-CB000199
RECORD_TITLE: Delsoline; 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$NAME: Delsoline
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C25H41NO7
CH$EXACT_MASS: 467.608
CH$SMILES: CCN1C[C@]2(COC)CC[C@H](O)[C@@]34C5C[C@@H]6[C@@H](OC)C[C@@](O)(C5[C@H]6OC)[C@@](O)([C@@H](OC)C23)[C@@H]14
CH$IUPAC: InChI=1S/C25H41NO7/c1-6-26-11-22(12-30-2)8-7-16(27)24-14-9-13-15(31-3)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$LINK: CAS 509-18-2
CH$LINK: CHEMSPIDER 16735764
CH$LINK: INCHIKEY JVBLTQQBEQQLEV-LPHVGPHASA-N
CH$LINK: PUBCHEM CID:44655937

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$SPLASH: splash10-014i-0000900000-de3c8e82b430f51716a4
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  118.6000 101257.2422 21
  118.7000 144982.5938 31
  118.8000 112452.4844 24
  118.9000 110091.2031 23
  467.4000 412223.8750 92
  467.5000 1487801.0000 334
  467.6000 2810645.5000 633
  467.7000 3769241.7500 850
  467.8000 4079458.0000 920
  467.9000 4212051.0000 950
  468.0000 4110543.7500 927
  468.1000 4428038.0000 999
  468.2000 4030537.5000 909
  468.3000 3859359.2500 870
  468.4000 3569005.0000 805
  468.5000 2531153.2500 570
  468.6000 1734290.5000 390
  468.7000 1772349.0000 399
  468.8000 1501996.0000 338
  468.9000 1597364.2500 359
  469.0000 1440936.3750 324
  469.1000 1497190.3750 337
  469.2000 1489828.6250 335
  469.3000 1462187.8750 329
  469.4000 1248061.3750 280
  469.5000 855616.6250 192
  469.6000 406084.5938 90
  469.7000 388722.2813 86
  469.8000 348219.3125 77
  469.9000 332245.9375 74
  470.0000 389250.0625 86
  470.1000 340885.4688 75
  470.2000 287742.7813 63
  470.3000 287520.5313 63
  470.4000 247601.0313 54
  470.5000 165706.2969 36
  470.8000 104451.9063 22
//

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