MassBank Record: FIO00844



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

ACCESSION: FIO00844
RECORD_TITLE: 10-Acetyl-trichoderonic-acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV.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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$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$MASS_SPECTROMETRY: NEBULIZER 3.0 bar AC$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-0900000000-58ab6a48cb5262df478d PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 105.069200 1879.000000 61 107.085100 930.000000 30 115.053900 1142.000000 37 116.061400 2142.000000 69 117.069500 3906.000000 126 119.085300 5488.000000 178 128.061900 3429.000000 111 129.069500 11190.000000 362 130.075700 1762.000000 57 131.085200 9875.000000 320 132.090500 1450.000000 47 133.064500 1868.000000 60 141.069800 2877.000000 93 142.077600 3721.000000 120 143.085300 7918.000000 256 144.091400 1234.000000 40 145.101000 4480.000000 145 146.072300 1534.000000 50 147.080400 7254.000000 235 149.059400 1217.000000 39 155.085500 1970.000000 64 156.093400 8738.000000 283 157.065000 6567.000000 213 158.071400 1513.000000 49 159.080400 3998.000000 129 161.132600 2084.000000 67 166.077400 1159.000000 38 168.093300 990.000000 32 171.116800 6050.000000 196 175.075600 30853.000000 999 176.078900 3513.000000 114 184.088100 1321.000000 43 185.059800 1090.000000 35 189.127300 2441.000000 79 199.111900 1836.000000 59 203.070400 3354.000000 109 //