MassBank Record: FIO00772



 Anhydrocochlioquinone A; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00772
RECORD_TITLE: Anhydrocochlioquinone A; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
DATE: 2016.01.19 (2014.10.14)
AUTHORS: , Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CBA28_Anhydrocochlioq_pos_50eV_1-2_01_1556.txt

CH$NAME: Anhydrocochlioquinone A CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C30H42O7 CH$EXACT_MASS: 514.29305 CH$SMILES: [C@](C2)([C@@]1(C)C(=C4)C(Oc(c43)c(=O)c(cc3=O)[C@H](C)[C@@H]([C@@H](C)CC)OC(C)=O)[C@H]2C)(O[C@@H]([C@](C)(C)O)CC1)[H] CH$IUPAC: InChI=1S/C30H42O7/c1-9-15(2)26(35-18(5)31)17(4)19-14-22(32)20-13-21-27(37-28(20)25(19)33)16(3)12-24-30(21,8)11-10-23(36-24)29(6,7)34/h13-17,23-24,26-27,34H,9-12H2,1-8H3/t15-,16-,17-,23+,24+,26+,27?,30+/m0/s1 CH$LINK: INCHIKEY CBLRPZZCLBREIA-YYRMTXNWSA-N
AC$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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar AC$CHROMATOGRAPHY: COLUMN_NAME Shimadzu Shim-Pack C18 2.2um AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C AC$CHROMATOGRAPHY: FLOW_GRADIENT 5-100%B in 12min AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min AC$CHROMATOGRAPHY: SOLVENT 0.1% formic acid in water (A) and Acetonitrile (B)
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: FIND_PEAK local MS$DATA_PROCESSING: WHOLE Mass++ 2.7.2
PK$SPLASH: splash10-0059-0982000000-c0a1802a23f4d246c557 PK$NUM_PEAK: 96 PK$PEAK: m/z int. rel.int. 85.062400 281.000000 25 95.083200 294.000000 26 97.101500 723.000000 65 99.080200 585.000000 52 107.085900 1481.000000 133 109.100500 470.000000 42 119.085700 779.000000 70 121.102400 513.000000 46 123.117400 371.000000 33 125.096300 5771.000000 518 126.100000 372.000000 33 127.075500 644.000000 58 131.085400 488.000000 44 133.101600 1033.000000 93 135.080800 422.000000 38 137.096200 304.000000 27 143.107000 5254.000000 471 144.110300 455.000000 41 145.101600 930.000000 83 147.117200 629.000000 56 149.096300 455.000000 41 151.111600 557.000000 50 159.116900 562.000000 50 161.095900 767.000000 69 165.054700 1609.000000 144 173.096600 439.000000 39 175.110800 452.000000 41 177.054600 11136.000000 999 178.058300 1139.000000 102 187.111200 651.000000 58 189.054100 444.000000 40 191.069700 887.000000 80 199.075600 310.000000 28 201.090800 1098.000000 99 203.070100 896.000000 80 203.142300 1031.000000 92 204.077400 1012.000000 91 205.157800 384.000000 34 211.074700 571.000000 51 213.090700 255.000000 23 215.106300 1026.000000 92 217.085600 2288.000000 205 218.090300 479.000000 43 219.100600 311.000000 28 222.161400 677.000000 61 225.090900 422.000000 38 227.070700 352.000000 32 229.085200 1270.000000 114 230.091500 309.000000 28 231.100300 417.000000 37 233.116700 10769.000000 966 234.120400 1573.000000 141 241.085700 884.000000 79 242.091800 264.000000 24 243.101600 1215.000000 109 244.105100 262.000000 24 249.127300 329.000000 30 253.121800 366.000000 33 255.101200 501.000000 45 257.117200 739.000000 66 259.133000 415.000000 37 267.138100 818.000000 73 269.118000 404.000000 36 271.132600 699.000000 63 273.148700 270.000000 24 277.122600 421.000000 38 281.117500 982.000000 88 282.123600 710.000000 64 283.130600 456.000000 41 285.147600 564.000000 51 287.163800 622.000000 56 295.132100 747.000000 67 297.147000 291.000000 26 299.163900 447.000000 40 309.149100 579.000000 52 311.163500 560.000000 50 313.179200 255.000000 23 323.164600 344.000000 31 338.187500 311.000000 28 339.195000 405.000000 36 351.195100 1575.000000 141 352.198700 451.000000 40 365.209800 249.000000 22 367.190400 359.000000 32 369.205100 238.000000 21 372.192700 299.000000 27 381.205600 572.000000 51 383.185300 3607.000000 324 384.188700 976.000000 88 385.195900 316.000000 28 387.217200 346.000000 31 399.215500 275.000000 25 411.216100 332.000000 30 437.269100 396.000000 36 455.279600 331.000000 30 517.386500 306.000000 27 //