MassBank Record: FIO00840



 10-Acetyl-trichoderonic-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: FIO00840
RECORD_TITLE: 10-Acetyl-trichoderonic-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] CBA54_10-Acetyl-tr_pos_10eV.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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$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: splash10-03dl-0095000000-70a1acbe63847f67a8db PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 201.128000 910.000000 10 203.070500 6927.000000 77 204.073900 915.000000 10 217.122400 3798.000000 42 227.107400 1194.000000 13 245.117400 30533.000000 337 246.121000 4720.000000 52 263.128200 90413.000000 999 264.131500 12970.000000 143 265.133700 1682.000000 19 281.138600 17623.000000 195 282.141800 2805.000000 31 305.138800 2317.000000 26 323.149100 38608.000000 427 324.152500 6883.000000 76 325.154700 1290.000000 14 341.159900 50612.000000 559 342.163200 9376.000000 104 343.165600 1856.000000 21 //