ACCESSION: MSBNK-RIKEN_NPDepo-CB000177
RECORD_TITLE: Napelline; 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): C22H33NO3
COMMENT: Bottle Name:Napelline
COMMENT: PRIME Parent Name:Napelline
COMMENT: PRIME in-house No.:V0349
COMMENT: SubCategory_DNP: Terpenoid alkaloids, Diterpene alkaloid, Aconitum alkaloid

CH$NAME: Luciculine
CH$NAME: (5S,6S,10S,1R,2R,3R,9R,13R)-15-ethyl-13-methyl-4-methylene-15-azahexacyclo(7.7.2.1(2,5).0(2,8).0(9,16).0(13,18))nonadecane-3,6,10-triol
CH$NAME: Napelline
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₂H₃₃NO₃
CH$EXACT_MASS: 359.5132
CH$SMILES: C=C1[C@@H]2C[C@]3(C(C[C@@H]2O)[C@]24C5C[C@H]3[C@H]2N(CC)C[C@]5(C)CC[C@@H]4O)[C@@H]1O
CH$IUPAC: InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12-,13-,14-,15?,16?,17-,18+,19+,20-,21-,22-/m0/s1
CH$LINK: CAS 5008-52-6
CH$LINK: CHEMSPIDER 16735924
CH$LINK: INCHIKEY AZAZKLKDEOMJBJ-LVXADFIOSA-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$SPLASH: splash10-08fr-0009000000-2be0e64243b96a53c1d8
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  341.4000 419754.9687 45
  341.5000 1234563.1250 135
  341.6000 2103575.0000 231
  341.7000 2461325.5000 270
  341.8000 2566983.5000 282
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  342.2000 2617086.7500 288
  342.3000 2560057.2500 281
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  342.6000 1021047.9375 111
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  342.8000 794056.5625 86
  342.9000 797457.0000 87
  343.0000 759754.2500 82
  343.1000 790581.5625 86
  343.2000 785581.1250 85
  343.3000 734402.4375 80
  343.4000 628619.8125 68
  343.5000 511011.5000 55
  343.6000 235641.8594 25
  358.2000 272444.4375 29
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  360.0000 9050820.0000 999
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  362.1000 905889.6875 99
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  362.6000 273719.5313 29
  375.6000 358825.6250 38
  375.7000 549989.2500 59
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  376.0000 603718.1250 65
  376.1000 564965.3125 61
  376.2000 521687.3438 56
  376.3000 507036.1250 55
  376.4000 495110.3125 53
  376.5000 336899.0625 36
//