MassBank Record: FIO00845



 6-Acetoxy-piliformic-acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00845
RECORD_TITLE: 6-Acetoxy-piliformic-acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
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_10eV.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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$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: splash10-0a4i-0590000000-619cef07655737704483 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 121.100700 1701.000000 12 149.095800 8012.000000 56 167.106700 13939.000000 97 168.110100 1440.000000 10 177.090900 23393.000000 162 178.094600 2880.000000 20 195.101600 67677.000000 470 196.105100 7829.000000 54 209.117300 6495.000000 45 213.112100 12903.000000 90 214.115800 1646.000000 11 227.128000 15374.000000 107 228.131500 2001.000000 14 255.123000 143831.000000 999 256.126300 22708.000000 158 257.128800 3222.000000 22 //