MassBank Record: FIO00234



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

ACCESSION: FIO00234
RECORD_TITLE: Santonin; 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] CB081_Santonin_pos_50eV_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 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 158.073000 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4r-0900000000-28342f180048f187f30b PK$NUM_PEAK: 47 PK$PEAK: m/z int. rel.int. 91.054200 2753.000000 88 92.059200 401.000000 13 103.053900 575.000000 18 105.070100 4902.000000 157 106.074600 530.000000 17 107.085800 1531.000000 49 109.065400 361.000000 12 115.054600 6408.000000 206 116.061700 1862.000000 60 117.070100 2369.000000 76 119.085900 940.000000 30 120.057500 382.000000 12 121.065100 992.000000 32 127.054400 339.000000 11 128.062500 3252.000000 104 129.070300 8231.000000 264 130.077700 5573.000000 179 131.049600 2109.000000 68 133.065100 752.000000 24 134.072900 668.000000 21 135.081000 25391.000000 815 136.084400 2356.000000 76 140.062500 1147.000000 37 141.070200 2049.000000 66 142.076800 409.000000 13 143.085800 2289.000000 74 144.057500 1797.000000 58 145.065200 4152.000000 133 146.072800 3596.000000 115 147.078400 538.000000 17 149.096600 1114.000000 36 152.062300 453.000000 15 153.070300 2119.000000 68 154.077100 888.000000 29 155.085800 3060.000000 98 156.090800 449.000000 14 157.065300 8208.000000 264 158.073000 31110.000000 999 159.079200 5566.000000 179 160.085600 858.000000 28 161.096400 952.000000 31 171.080700 4482.000000 144 172.087200 1346.000000 43 173.096300 4442.000000 143 174.100800 634.000000 20 185.096600 529.000000 17 186.103600 744.000000 24 //