ACCESSION: MSBNK-Fiocruz-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_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$SPLASH: splash10-004i-0900000000-58ab6a48cb5262df478d
PK$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
//