ACCESSION: MSBNK-Fiocruz-FIO00845
RECORD_TITLE: 6-Acetoxy-piliformic-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] CBA55_6-Acetoxy-pi_pos_10eV.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 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$SPLASH: splash10-0a4i-0590000000-619cef07655737704483
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  121.100700 1701.000000 12
  149.095800 8012.000000 56
  167.106700 13939.000000 97
  168.110100 1440.000000 10
  177.090900 23393.000000 162
  178.094600 2880.000000 20
  195.101600 67677.000000 470
  196.105100 7829.000000 54
  209.117300 6495.000000 45
  213.112100 12903.000000 90
  214.115800 1646.000000 11
  227.128000 15374.000000 107
  228.131500 2001.000000 14
  255.123000 143831.000000 999
  256.126300 22708.000000 158
  257.128800 3222.000000 22
//