MassBank Record: FIO00232



 Santonin; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00232
RECORD_TITLE: Santonin; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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] CB081_Santonin_pos_30eV_CB000033.txt

CH$NAME: Santonin CH$COMPOUND_CLASS: Natural Product; Terpenoid CH$FORMULA: C15H18O3 CH$EXACT_MASS: 246.12559 CH$SMILES: O=C(C=3)C(C)=C([C@](C)(C3)2)[C@]([H])(O1)[C@]([H])(CC2)C(C)C(=O)1 CH$IUPAC: InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1 CH$LINK: CAS 481-06-1 CH$LINK: CHEBI 16363 CH$LINK: KEGG C02206 CH$LINK: KNAPSACK C00003364 CH$LINK: NIKKAJI J6.172G CH$LINK: PUBCHEM 5274
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 30 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 173.096100 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-0900000000-cc875713ab75200e76a3 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 117.070100 886.000000 14 121.101300 754.000000 12 131.085700 1488.000000 23 135.080700 29219.000000 452 136.084200 2537.000000 39 143.085600 684.000000 11 145.101400 15237.000000 236 146.104800 1702.000000 26 149.096300 7410.000000 115 150.099700 786.000000 12 155.085800 6364.000000 98 156.089300 674.000000 10 158.072800 16084.000000 249 159.079500 5190.000000 80 160.086700 1191.000000 18 161.096200 6122.000000 95 162.099700 730.000000 11 171.080400 705.000000 11 172.088000 2592.000000 40 173.096100 64625.000000 999 174.100800 8092.000000 125 175.106100 703.000000 11 186.104000 3470.000000 54 187.109800 692.000000 11 201.127300 5664.000000 88 202.130900 791.000000 12 //