MassBank Record: FIO00847



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

ACCESSION: FIO00847
RECORD_TITLE: 6-Acetoxy-piliformic-acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
DATE: 2019.01.14
AUTHORS: , Markus Kohlhoff, Natural Product Chemistry Lab (FIOCRUZ Minas, Brazil)
LICENSE: CC BY
COPYRIGHT: (c) Institute Rene Rachou (FIOCRUZ Minas, Brazil)
COMMENT: [Raw Data] CBA55_6-Acetoxy-pi_pos_30eV.txt

CH$NAME: 6-Acetoxy-piliformic-acid CH$COMPOUND_CLASS: Natural Product; Terpenoids CH$FORMULA: C13H20O6 CH$EXACT_MASS: 272.12599 CH$SMILES: CC(=O)OCCCCCC=C(C(O)=O)C(C)C(O)=O CH$IUPAC: InChI=1S/C13H20O6/c1-9(12(15)16)11(13(17)18)7-5-3-4-6-8-19-10(2)14/h7,9H,3-6,8H2,1-2H3,(H,15,16)(H,17,18)/b11-7+/t9-/m0/s1 CH$LINK: INCHIKEY RYZDBQOHINYASH-FKVCUQLRSA-N
AC$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$MASS_SPECTROMETRY: NEBULIZER 3.0 bar AC$CHROMATOGRAPHY: COLUMN_NAME Shimadzu Shim-Pack XR-ODS III; C18; 2.2um; 80A; 2.0x150mm AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C AC$CHROMATOGRAPHY: FLOW_GRADIENT 5-100%B in 10min AC$CHROMATOGRAPHY: FLOW_RATE 400ul/min AC$CHROMATOGRAPHY: SOLVENT 0.1% formic acid in water (A) and Acetonitrile (B)
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: FIND_PEAK local MS$DATA_PROCESSING: WHOLE Mass++ 2.7.4
PK$SPLASH: splash10-006t-0900000000-72e0d897dd0a58522edf PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 93.069900 3375.000000 78 107.085200 1713.000000 40 111.043400 2173.000000 50 121.100800 22624.000000 525 122.105100 1977.000000 46 123.116700 1747.000000 41 125.059400 7789.000000 181 131.085400 6408.000000 149 139.111600 3288.000000 76 149.096000 43087.000000 999 150.099700 5263.000000 122 167.106700 11605.000000 269 168.110800 1223.000000 28 177.091000 7409.000000 172 195.101600 1459.000000 34 //