MassBank Record: FIO00238



 Senecionine; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00238
RECORD_TITLE: Senecionine; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
DATE: 2016.01.19 (Created 2013.03.13)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB082a_Senecionine_pos_40eV_CB000034.txt

CH$NAME: Senecionine CH$COMPOUND_CLASS: Natural Product; Terpenoid CH$FORMULA: C18H25NO5 CH$EXACT_MASS: 335.17327 CH$SMILES: CC=C(C3)C(=O)O[C@H](C1)[C@@]([H])(C(COC(=O)[C@](C)(O)[C@H](C)3)=2)N(CC2)C1 CH$IUPAC: InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1 CH$LINK: CAS 130-01-8 CH$LINK: CHEBI 9107 CH$LINK: KEGG C06176 CH$LINK: KNAPSACK C00002116 CH$LINK: NIKKAJI J2.941F CH$LINK: PUBCHEM 8427
AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100% B in 10min AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min AC$CHROMATOGRAPHY: SOLVENT 0.1% formic acid in water (A) and methanol (B)
MS$FOCUSED_ION: BASE_PEAK 336.180800 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000i-1905000000-134cf449e752d3f29267 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 91.054400 712.000000 26 93.069700 1169.000000 42 94.065200 5227.000000 188 95.069600 370.000000 13 96.080600 1622.000000 58 103.054300 797.000000 29 105.069700 438.000000 16 106.065600 293.000000 11 107.085700 1684.000000 60 108.081000 2305.000000 83 109.065100 792.000000 28 110.096700 1369.000000 49 118.065200 1360.000000 49 120.081100 21500.000000 771 121.085700 1943.000000 70 122.096500 3100.000000 111 123.100600 320.000000 11 125.096300 3445.000000 124 135.080800 1398.000000 50 136.076400 549.000000 20 137.096400 350.000000 13 138.091600 27194.000000 976 139.095100 1870.000000 67 140.107000 960.000000 34 153.091200 5629.000000 202 154.093400 479.000000 17 156.102300 1067.000000 38 220.133100 1598.000000 57 238.143800 390.000000 14 248.164400 399.000000 14 290.175200 713.000000 26 292.190100 430.000000 15 308.185700 13240.000000 475 309.188900 2258.000000 81 310.191200 301.000000 11 336.180800 27846.000000 999 337.183800 4954.000000 178 338.186600 734.000000 26 //