ACCESSION: MSBNK-Fiocruz-FIO00860
RECORD_TITLE: Hydroheptilidic-acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV.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 40 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$SPLASH: splash10-004i-0910000000-243c0fa6fa2690965696
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  91.053800 573.000000 32
  93.070100 345.000000 19
  105.069800 1424.000000 80
  107.085000 794.000000 45
  109.064400 341.000000 19
  111.043200 243.000000 14
  115.053900 468.000000 26
  116.061100 934.000000 53
  117.069100 1948.000000 110
  118.074100 239.000000 13
  119.085100 4628.000000 261
  120.089800 432.000000 24
  121.064600 1412.000000 79
  123.043100 452.000000 25
  128.061600 1138.000000 64
  129.069500 4725.000000 266
  130.075300 826.000000 47
  131.085200 9107.000000 513
  132.089000 1068.000000 60
  133.100800 1746.000000 98
  134.104600 298.000000 17
  135.080100 1101.000000 62
  137.059600 378.000000 21
  141.069200 1610.000000 91
  142.077500 2540.000000 143
  143.085100 4516.000000 254
  144.092200 1382.000000 78
  145.100900 3331.000000 188
  146.070800 515.000000 29
  147.080200 5789.000000 326
  148.084700 972.000000 55
  149.095900 4751.000000 267
  150.099300 367.000000 21
  153.069100 446.000000 25
  155.085500 1275.000000 72
  156.092900 4746.000000 267
  157.100600 4529.000000 255
  158.107000 1111.000000 63
  159.080100 5000.000000 282
  160.086500 562.000000 32
  161.095700 1474.000000 83
  163.075300 335.000000 19
  165.069800 447.000000 25
  166.077400 629.000000 35
  167.084600 303.000000 17
  168.093100 892.000000 50
  169.100000 675.000000 38
  171.116700 5776.000000 325
  172.121100 716.000000 40
  173.132300 1058.000000 60
  174.104000 553.000000 31
  175.075300 17744.000000 999
  176.078600 2050.000000 115
  177.090500 2837.000000 160
  178.094400 480.000000 27
  181.100700 1314.000000 74
  183.116100 530.000000 30
  184.088000 1146.000000 65
  185.095600 752.000000 42
  186.102500 446.000000 25
  187.111400 822.000000 46
  189.127500 1958.000000 110
  190.131500 327.000000 18
  199.111900 3557.000000 200
  200.115300 536.000000 30
  201.127100 439.000000 25
  203.070000 7395.000000 416
  204.073600 847.000000 48
  205.121400 390.000000 22
  217.121800 1452.000000 82
  218.126400 248.000000 14
  221.080400 2998.000000 169
  222.084600 364.000000 20
  227.106100 807.000000 45
  245.117400 356.000000 20
//