MassBank Record: FIO00842



 10-Acetyl-trichoderonic-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: FIO00842
RECORD_TITLE: 10-Acetyl-trichoderonic-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] CBA54_10-Acetyl-tr_pos_30eV.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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$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: splash10-0udi-0890000000-8d478f5976f914385fbb PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 117.069400 1162.000000 19 119.085200 1518.000000 25 129.069400 2262.000000 37 131.085300 9127.000000 150 132.089600 991.000000 16 133.100200 921.000000 15 137.059600 1030.000000 17 143.085300 3077.000000 51 145.101000 3757.000000 62 147.080300 4013.000000 66 149.059700 1675.000000 28 156.092800 1310.000000 22 157.100800 2732.000000 45 158.108000 1041.000000 17 159.080300 8054.000000 133 160.084600 997.000000 16 161.059600 3129.000000 52 161.132300 2563.000000 42 163.075000 1175.000000 19 171.116900 13492.000000 222 172.120500 1650.000000 27 173.132600 5403.000000 89 175.075400 24996.000000 412 176.078900 2891.000000 48 177.090600 1210.000000 20 181.101400 1473.000000 24 183.117100 3827.000000 63 185.060000 1444.000000 24 187.111800 1390.000000 23 189.127600 13491.000000 222 190.130600 1744.000000 29 191.106500 2197.000000 36 199.111900 13194.000000 217 200.115500 2341.000000 39 201.127500 5252.000000 86 203.070600 60662.000000 999 204.073900 8833.000000 145 217.122600 30427.000000 501 218.126000 5034.000000 83 221.080500 1158.000000 19 227.106900 7694.000000 127 228.110400 973.000000 16 235.133000 1387.000000 23 245.117500 19865.000000 327 246.120500 3253.000000 54 263.128000 2889.000000 48 //