ACCESSION: MSBNK-Fiocruz-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_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$SPLASH: splash10-0f6t-0190000000-46f35a74db73b6a72c7f
PK$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
//