ACCESSION: MSBNK-Fiocruz-FIO00861
RECORD_TITLE: Hydroheptilidic-acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV.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 50 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$SPLASH: splash10-004l-0900000000-c81b19878ed7e683ade4
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  91.054400 883.000000 76
  93.070200 268.000000 23
  103.052900 278.000000 24
  105.069300 1677.000000 145
  107.085000 731.000000 63
  109.063400 315.000000 27
  115.053900 1707.000000 147
  116.061400 2365.000000 204
  117.069500 2080.000000 180
  119.085300 3897.000000 336
  120.089400 339.000000 29
  121.064500 1290.000000 111
  123.079900 270.000000 23
  128.062000 2921.000000 252
  129.069600 6222.000000 537
  130.075800 900.000000 78
  131.085200 5191.000000 448
  132.089200 701.000000 61
  133.101100 1260.000000 109
  134.105300 323.000000 28
  135.080200 521.000000 45
  141.069800 3228.000000 279
  142.077400 3900.000000 337
  143.085100 4291.000000 370
  144.057100 864.000000 75
  145.100800 1675.000000 145
  146.072100 955.000000 82
  147.080300 4973.000000 429
  148.084800 623.000000 54
  149.096000 1090.000000 94
  153.070000 884.000000 76
  154.076800 481.000000 42
  155.085300 1297.000000 112
  156.093300 4807.000000 415
  157.100400 2443.000000 211
  158.071800 741.000000 64
  159.080300 1992.000000 172
  160.087800 525.000000 45
  161.095600 819.000000 71
  165.069600 624.000000 54
  166.077500 880.000000 76
  167.084700 386.000000 33
  168.093800 510.000000 44
  169.065200 370.000000 32
  171.117000 1614.000000 139
  173.096400 567.000000 49
  174.104000 323.000000 28
  175.075500 11571.000000 999
  176.079000 1213.000000 105
  177.090000 422.000000 36
  181.101400 388.000000 33
  183.080900 326.000000 28
  184.088600 973.000000 84
  185.094900 400.000000 35
  189.127700 351.000000 30
  199.112000 762.000000 66
  203.070300 818.000000 71
//