ACCESSION: MSBNK-Fiocruz-FIO00858
RECORD_TITLE: Hydroheptilidic-acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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_20eV.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 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$SPLASH: splash10-00di-0190000000-add3f43d129f41aa286c
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  131.085300 1368.000000 17
  145.101400 1002.000000 12
  147.080300 816.000000 10
  149.095900 1291.000000 16
  157.101000 3427.000000 43
  159.080400 2075.000000 26
  171.116900 3141.000000 39
  173.132200 2287.000000 28
  175.075300 2268.000000 28
  177.091100 1713.000000 21
  183.117400 1327.000000 16
  189.127500 2808.000000 35
  191.143100 1615.000000 20
  199.111700 7275.000000 90
  200.115200 1344.000000 17
  201.127400 2894.000000 36
  203.070500 14295.000000 177
  204.073900 1712.000000 21
  205.122200 1470.000000 18
  217.122200 15732.000000 195
  218.125900 2172.000000 27
  221.081000 80497.000000 999
  222.084300 10078.000000 125
  223.086500 1342.000000 17
  227.106800 3856.000000 48
  235.133000 15175.000000 188
  236.136100 2059.000000 26
  245.117400 26599.000000 330
  246.120800 4093.000000 51
  263.127800 17624.000000 219
  264.130900 2514.000000 31
  281.138400 4193.000000 52
  299.148800 2099.000000 26
//