ACCESSION: MSBNK-Fiocruz-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_MODE 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$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid

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
//