MassBank Record: FIO00841



 10-Acetyl-trichoderonic-acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00841
RECORD_TITLE: 10-Acetyl-trichoderonic-acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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_20eV.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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$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: splash10-0f6t-0190000000-46f35a74db73b6a72c7f PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 131.085200 2269.000000 27 145.101100 906.000000 11 157.101000 920.000000 11 159.080400 5202.000000 62 161.059900 1402.000000 17 171.116700 3742.000000 45 172.120200 859.000000 10 173.132600 3706.000000 44 175.075200 4745.000000 57 177.090500 854.000000 10 183.117000 3394.000000 41 187.075300 942.000000 11 189.127500 4223.000000 51 191.107000 840.000000 10 199.111700 6469.000000 78 200.115400 1195.000000 14 201.127600 6931.000000 83 202.131100 845.000000 10 203.070500 69018.000000 828 204.073800 8866.000000 106 205.076600 901.000000 11 217.122500 38634.000000 464 218.126100 6288.000000 75 221.080900 1318.000000 16 227.106800 9600.000000 115 228.110500 1394.000000 17 235.132900 4609.000000 55 245.117500 83252.000000 999 246.120700 12166.000000 146 247.123400 1413.000000 17 263.128000 47120.000000 565 264.131200 7466.000000 90 265.133700 939.000000 11 281.138700 2890.000000 35 323.149300 2806.000000 34 341.159900 1537.000000 18 //