ACCESSION: MSBNK-Fiocruz-FIO00840
RECORD_TITLE: 10-Acetyl-trichoderonic-acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
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_10eV.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 10 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$SPLASH: splash10-03dl-0095000000-70a1acbe63847f67a8db
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  201.128000 910.000000 10
  203.070500 6927.000000 77
  204.073900 915.000000 10
  217.122400 3798.000000 42
  227.107400 1194.000000 13
  245.117400 30533.000000 337
  246.121000 4720.000000 52
  263.128200 90413.000000 999
  264.131500 12970.000000 143
  265.133700 1682.000000 19
  281.138600 17623.000000 195
  282.141800 2805.000000 31
  305.138800 2317.000000 26
  323.149100 38608.000000 427
  324.152500 6883.000000 76
  325.154700 1290.000000 14
  341.159900 50612.000000 559
  342.163200 9376.000000 104
  343.165600 1856.000000 21
//