ACCESSION: MSBNK-Fiocruz-FIO00859
RECORD_TITLE: Hydroheptilidic-acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_30eV.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 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$SPLASH: splash10-0fmi-0970000000-422ce3290d4f5f33be81
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  105.069600 545.000000 19
  107.085500 1175.000000 42
  117.069600 852.000000 30
  119.085400 2591.000000 92
  121.101100 1551.000000 55
  123.079800 541.000000 19
  129.069600 2000.000000 71
  131.085200 7440.000000 264
  132.088900 848.000000 30
  133.100400 1112.000000 40
  135.117000 675.000000 24
  141.069900 463.000000 16
  142.077600 547.000000 19
  143.085600 1904.000000 68
  145.101200 2972.000000 106
  147.080300 3993.000000 142
  148.084600 548.000000 19
  149.096200 6154.000000 219
  155.085600 893.000000 32
  156.092700 1691.000000 60
  157.100800 4519.000000 161
  158.107700 1132.000000 40
  159.080700 5645.000000 201
  161.096400 1221.000000 43
  163.076600 547.000000 19
  168.093000 601.000000 21
  171.117100 6196.000000 220
  172.121100 893.000000 32
  173.132500 3035.000000 108
  175.075600 11444.000000 407
  176.078900 1484.000000 53
  177.091000 6273.000000 223
  178.094600 892.000000 32
  181.101400 1716.000000 61
  183.116900 1447.000000 51
  185.095900 1065.000000 38
  187.111800 1095.000000 39
  189.127400 4841.000000 172
  190.131100 700.000000 25
  191.143400 765.000000 27
  193.085700 576.000000 20
  199.112100 9268.000000 329
  200.115700 1389.000000 49
  201.127500 1783.000000 63
  203.070600 19539.000000 694
  204.074000 2237.000000 80
  205.122400 1705.000000 61
  209.096300 643.000000 23
  217.122600 7565.000000 269
  218.126100 1095.000000 39
  221.081100 28110.000000 999
  222.084700 3613.000000 128
  227.106800 2729.000000 97
  228.110800 476.000000 17
  235.133600 3824.000000 136
  236.136000 479.000000 17
  245.117600 5035.000000 179
  246.120800 793.000000 28
  263.128600 1056.000000 38
//