MassBank Record: FIO00843



 10-Acetyl-trichoderonic-acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00843
RECORD_TITLE: 10-Acetyl-trichoderonic-acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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] CBA54_10-Acetyl-tr_pos_40eV.txt

CH$NAME: 10-Acetyl-trichoderonic-acid CH$COMPOUND_CLASS: Natural Product; Terpenoids CH$FORMULA: C17H24O7 CH$EXACT_MASS: 340.15220 CH$SMILES: CC(=O)OC(CO)(C1)C(C(=O)2)C(C=C(C(O)=O)CO2)C(C(C)C)C1 CH$IUPAC: InChI=1S/C17H24O7/c1-9(2)12-4-5-17(8-18,24-10(3)19)14-13(12)6-11(15(20)21)7-23-16(14)22/h6,9,12-14,18H,4-5,7-8H2,1-3H3,(H,20,21)/t12-,13+,14-,17-/m0/s1 CH$LINK: INCHIKEY KFGVZDDPPJMMTR-LOUJCGABSA-N
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$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: splash10-004i-0920000000-fb69cfdd3df560c1b0f7 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 119.085200 6168.000000 105 129.069900 7492.000000 128 131.085200 20172.000000 343 143.085100 9600.000000 163 145.101100 8616.000000 147 147.080500 10096.000000 172 156.093500 7876.000000 134 157.064800 9016.000000 153 159.080400 11180.000000 190 161.059700 5404.000000 92 171.117000 19456.000000 331 175.075400 58700.000000 999 176.078800 7436.000000 127 189.127800 10716.000000 182 199.112000 11072.000000 188 203.070400 29056.000000 494 204.073700 4540.000000 77 217.122500 11668.000000 199 //