ACCESSION: MSBNK-Fiocruz-FIO00857
RECORD_TITLE: Hydroheptilidic-acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
DATE: 2019.01.15
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (FIOCRUZ Minas, Brazil)
LICENSE: CC BY
COPYRIGHT: (c) Institute Rene Rachou (FIOCRUZ Minas, Brazil)
COMMENT: [Raw Data] CBA58_Hydrohepteli_pos_10eV.txt

CH$NAME: Hydroheptilidic-acid
CH$COMPOUND_CLASS: Natural Product; Carbonic acid derivatives
CH$FORMULA: C₁₅H₂₂O₆
CH$EXACT_MASS: 298.14164
CH$SMILES: OCC(C(O)=O)=CC(C(C(C)C)1)C(C(=O)2)C(O)(CO2)CC1
CH$IUPAC: InChI=1S/C15H22O6/c1-8(2)10-3-4-15(20)7-21-14(19)12(15)11(10)5-9(6-16)13(17)18/h5,8,10-12,16,20H,3-4,6-7H2,1-2H3,(H,17,18)/b9-5+
CH$LINK: INCHIKEY WGNDRSIKIXVFLD-WEVVVXLNSA-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$SPLASH: splash10-001j-0090000000-eb3429deb2157c3d4525
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  203.070000 1072.000000 18
  217.122100 1857.000000 31
  221.080700 25551.000000 433
  222.084000 3394.000000 58
  235.132700 4803.000000 81
  236.136800 715.000000 12
  245.117200 13255.000000 225
  246.120900 1966.000000 33
  263.127800 21109.000000 358
  264.131200 3261.000000 55
  281.138400 58956.000000 999
  282.141800 9492.000000 161
  283.144300 1482.000000 25
  299.148900 53610.000000 908
  300.152000 9229.000000 156
  301.154300 1409.000000 24
//