ACCESSION: MSBNK-Fiocruz-FIO00855
RECORD_TITLE: 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] CBA57_Piliformic-a_pos_30eV.txt

CH$NAME: Piliformic-acid
CH$COMPOUND_CLASS: Natural Product; Terpenoids
CH$FORMULA: C₁₁H₁₈O₄
CH$EXACT_MASS: 214.12051
CH$SMILES: CCCCCC=C(C(O)=O)C(C)C(O)=O
CH$IUPAC: InChI=1S/C11H18O4/c1-3-4-5-6-7-9(11(14)15)8(2)10(12)13/h7-8H,3-6H2,1-2H3,(H,12,13)(H,14,15)/b9-7+/t8-/m0/s1
CH$LINK: INCHIKEY YTUQECDNJQCQAE-INTFFVIUSA-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$SPLASH: splash10-0fk9-0900000000-9d449b3b3066d9b304e0
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  95.085300 972.000000 67
  99.044200 764.000000 53
  105.068800 1012.000000 70
  107.085000 2028.000000 140
  109.063800 2444.000000 169
  123.116200 14448.000000 999
  124.119800 1652.000000 114
  133.100600 3240.000000 224
  151.111500 8644.000000 598
  152.115200 1352.000000 93
//