MassBank Record: FIO00244



 Seneciphylline; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00244
RECORD_TITLE: Seneciphylline; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV_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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$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$FOCUSED_ION: BASE_PEAK 120.081300 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-05g0-2900000000-c16eae3c51bbf1c748a6 PK$NUM_PEAK: 65 PK$PEAK: m/z int. rel.int. 79.053200 183.000000 17 80.048900 358.000000 34 81.069100 226.000000 21 82.064300 353.000000 33 91.054300 1401.000000 131 92.050300 345.000000 32 93.070100 1324.000000 124 94.065400 5380.000000 504 95.085900 681.000000 64 96.081100 2214.000000 208 97.084500 156.000000 15 103.054800 1324.000000 124 104.052300 132.000000 12 105.070500 1844.000000 173 106.066000 1018.000000 95 107.073600 1059.000000 99 108.081200 3142.000000 295 109.065300 3340.000000 313 110.096900 1527.000000 143 112.076300 422.000000 40 115.054900 152.000000 14 117.070200 290.000000 27 118.065600 1769.000000 166 119.073000 643.000000 60 120.081300 10656.000000 999 121.085900 994.000000 93 122.096800 1896.000000 178 123.081000 1884.000000 177 124.082000 125.000000 12 128.062600 129.000000 12 129.070300 264.000000 25 131.085900 224.000000 21 132.081300 260.000000 24 133.065300 880.000000 83 134.096800 364.000000 34 135.081000 236.000000 22 136.076300 452.000000 42 138.091800 9924.000000 930 139.095400 794.000000 74 140.107200 379.000000 36 141.070400 123.000000 12 142.077600 151.000000 14 143.085600 166.000000 16 144.081400 169.000000 16 145.101300 129.000000 12 146.096800 297.000000 28 147.081000 128.000000 12 148.112300 319.000000 30 150.091900 156.000000 15 151.075800 1360.000000 128 152.079300 136.000000 13 156.102100 1140.000000 107 157.103400 139.000000 13 158.096600 270.000000 25 160.112700 167.000000 16 161.060000 147.000000 14 164.107300 137.000000 13 172.112100 284.000000 27 176.106900 131.000000 12 246.148800 289.000000 27 274.144000 160.000000 15 306.170200 1235.000000 116 307.173300 242.000000 23 334.165300 690.000000 65 335.168700 163.000000 15 //