ACCESSION: MSBNK-Fiocruz-FIO00846
RECORD_TITLE: 6-Acetoxy-piliformic-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] CBA55_6-Acetoxy-pi_pos_20eV.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 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$SPLASH: splash10-002b-0910000000-e0a9c6291dbaff779612
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  111.044000 1933.000000 34
  121.100900 20999.000000 368
  122.104300 2154.000000 38
  123.116800 2055.000000 36
  125.059500 7200.000000 126
  131.085500 2605.000000 46
  139.111600 2573.000000 45
  149.096000 56967.000000 999
  150.099700 6846.000000 120
  167.106700 26958.000000 473
  168.110400 3843.000000 67
  177.091200 40636.000000 713
  178.094900 4268.000000 75
  181.122300 1549.000000 27
  195.101600 30423.000000 534
  196.105400 3828.000000 67
  209.117700 5110.000000 90
  213.112200 7965.000000 140
  227.127800 13563.000000 238
  228.131300 1866.000000 33
  255.122400 2160.000000 38
//