MassBank Record: FIO00243



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

ACCESSION: FIO00243
RECORD_TITLE: Seneciphylline; 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] CB082b_Seneciphylline_pos_40eV_CB000034.txt

CH$NAME: Seneciphylline CH$COMPOUND_CLASS: Natural Product; Terpenoid CH$FORMULA: C18H23NO5 CH$EXACT_MASS: 333.15762 CH$SMILES: CC=C(C3)C(=O)O[C@H](C1)[C@@]([H])(C(COC(=O)[C@](C)(O)C(=C)3)=2)N(CC2)C1 CH$IUPAC: InChI=1S/C18H23NO5/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/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-/m1/s1 CH$LINK: CAS 480-81-9 CH$LINK: KEGG C10391 CH$LINK: KNAPSACK C00002117 CH$LINK: NIKKAJI J15.536E CH$LINK: PUBCHEM 12577
AC$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$FOCUSED_ION: BASE_PEAK 138.091600 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-05a9-1904000000-d61856a9684d1277665e PK$NUM_PEAK: 48 PK$PEAK: m/z int. rel.int. 82.064800 304.000000 12 91.054100 918.000000 35 93.069700 1314.000000 50 94.065100 5387.000000 206 95.085500 530.000000 20 96.080700 1667.000000 64 103.054300 941.000000 36 105.069900 1481.000000 57 106.065400 493.000000 19 107.073600 990.000000 38 108.080900 3026.000000 116 109.064900 2894.000000 111 110.096600 1488.000000 57 112.075700 318.000000 12 118.065300 1702.000000 65 119.072700 427.000000 16 120.081000 19661.000000 752 121.085700 1687.000000 65 122.096600 3728.000000 143 123.080700 3775.000000 144 124.083600 273.000000 10 131.085600 266.000000 10 133.065000 1190.000000 45 134.096600 427.000000 16 135.080500 389.000000 15 136.076000 742.000000 28 138.091600 26128.000000 999 139.095200 1763.000000 67 140.106800 487.000000 19 148.112200 432.000000 17 151.075500 5434.000000 208 152.078900 425.000000 16 156.102000 1021.000000 39 158.096800 273.000000 10 161.060000 307.000000 12 172.112100 306.000000 12 179.070300 480.000000 18 197.080900 264.000000 10 246.148500 782.000000 30 274.143800 502.000000 19 288.159300 709.000000 27 290.174700 350.000000 13 306.169900 12979.000000 496 307.173200 1997.000000 76 308.175600 266.000000 10 334.165000 20708.000000 792 335.168200 3493.000000 134 336.170500 480.000000 18 //