ACCESSION: MSBNK-Fiocruz-FIO00847
RECORD_TITLE: 6-Acetoxy-piliformic-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] CBA55_6-Acetoxy-pi_pos_30eV.txt

CH$NAME: 6-Acetoxy-piliformic-acid
CH$COMPOUND_CLASS: Natural Product; Terpenoids
CH$FORMULA: C₁₃H₂₀O₆
CH$EXACT_MASS: 272.12599
CH$SMILES: CC(=O)OCCCCCC=C(C(O)=O)C(C)C(O)=O
CH$IUPAC: InChI=1S/C13H20O6/c1-9(12(15)16)11(13(17)18)7-5-3-4-6-8-19-10(2)14/h7,9H,3-6,8H2,1-2H3,(H,15,16)(H,17,18)/b11-7+/t9-/m0/s1
CH$LINK: INCHIKEY RYZDBQOHINYASH-FKVCUQLRSA-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$SPLASH: splash10-006t-0900000000-72e0d897dd0a58522edf
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  93.069900 3375.000000 78
  107.085200 1713.000000 40
  111.043400 2173.000000 50
  121.100800 22624.000000 525
  122.105100 1977.000000 46
  123.116700 1747.000000 41
  125.059400 7789.000000 181
  131.085400 6408.000000 149
  139.111600 3288.000000 76
  149.096000 43087.000000 999
  150.099700 5263.000000 122
  167.106700 11605.000000 269
  168.110800 1223.000000 28
  177.091000 7409.000000 172
  195.101600 1459.000000 34
//