MassBank Record: FIO00846



 6-Acetoxy-piliformic-acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$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 0.1% formic acid in water (A) and Acetonitrile (B)
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 //