ACCESSION: MSBNK-RIKEN_NPDepo-CB000200
RECORD_TITLE: Napelline N-oxide; 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$NAME: Napelline N-oxide
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₂H₃₃NO₄
CH$EXACT_MASS: 375.5126
CH$SMILES: C=C1[C@H]2C[C@]3(C4CC5[C@@]6(C)CC[C@H](O)[C@]5(C3C[C@@H]2O)C4[N+]([O-])(CC)C6)[C@@H]1O
CH$IUPAC: InChI=1S/C22H33NO4/c1-4-23(27)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+,23?/m1/s1
CH$LINK: CAS 74047-88-4
CH$LINK: INCHIKEY DEMQJEXKIJFBRD-LGTBQFFLSA-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$SPLASH: splash10-004i-0009000000-d7aef4ec6d0d58b98a49
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  113.9000 132877.4375 22
  114.0000 421747.0625 74
  114.1000 871892.3750 155
  114.2000 565983.7500 100
  114.3000 376574.0313 66
  114.4000 324400.5625 57
  114.5000 166294.8750 28
  357.7000 225204.7656 39
  357.8000 239602.0156 42
  358.2000 132745.3281 22
  358.4000 127329.8438 21
  358.8000 127858.1875 21
  359.7000 134990.7656 23
  359.9000 133405.7500 22
  373.5000 151765.5313 26
  373.6000 178446.7656 31
  373.7000 247923.4219 43
  373.8000 454372.0625 80
  373.9000 340514.8438 60
  374.0000 260207.3125 45
  374.1000 277378.2813 48
  374.2000 361780.5625 63
  374.3000 315154.6250 55
  374.4000 404047.7188 71
  374.5000 247527.0781 43
  375.4000 736109.1250 131
  375.5000 2455326.2500 439
  375.6000 4669597.0000 837
  375.7000 5212069.5000 934
  375.8000 5381402.5000 964
  375.9000 5564473.0000 997
  376.0000 5572133.5000 999
  376.1000 5239940.0000 939
  376.2000 5071135.5000 909
  376.3000 4936674.0000 884
  376.4000 4360255.0000 781
  376.5000 3921732.7500 702
  376.6000 2259048.2500 404
  376.7000 1969914.2500 352
  376.8000 2123000.5000 380
  376.9000 2091300.2500 374
  377.0000 2135284.5000 382
  377.1000 1774296.3750 317
  377.2000 1907438.1250 341
  377.3000 1818544.8750 325
  377.4000 1673251.5000 299
  377.5000 1572602.6250 281
  377.6000 464674.6563 82
  377.7000 469297.6250 83
  377.8000 422935.8438 74
  377.9000 442484.3750 78
  378.0000 388725.8438 68
  378.1000 407746.0938 72
  378.2000 286227.9688 50
  378.3000 454768.3438 80
  378.4000 271302.4063 47
  378.5000 246470.4375 43
  378.7000 158766.0625 27
  379.2000 158898.1406 27
  379.3000 180163.7969 31
//