MassBank Record: CB000200



 Napelline N-oxide; LC-ESI-QQQ; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CB000200
RECORD_TITLE: Napelline N-oxide; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
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: 375.51261000000005 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 //