MassBank Record: FIO00771



 Anhydrocochlioquinone A; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00771
RECORD_TITLE: Anhydrocochlioquinone A; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV_1-2_01_1555.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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$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: splash10-003u-0983100000-f40a61f4c54d1c0264b6 PK$NUM_PEAK: 81 PK$PEAK: m/z int. rel.int. 95.085500 401.000000 22 97.099500 573.000000 32 99.080000 612.000000 34 107.085500 1372.000000 76 109.101100 869.000000 48 119.086100 652.000000 36 121.101300 483.000000 27 125.096400 7887.000000 435 126.099500 477.000000 26 127.112300 1593.000000 88 131.086200 453.000000 25 133.101400 864.000000 48 143.107100 12979.000000 715 144.110500 1065.000000 59 145.101900 1732.000000 95 147.117100 551.000000 30 151.111800 701.000000 39 159.117300 424.000000 23 161.096400 560.000000 31 165.054900 1089.000000 60 177.054500 12427.000000 685 178.058200 1489.000000 82 187.148200 1208.000000 67 189.055200 424.000000 23 191.070200 960.000000 53 201.091500 613.000000 34 203.143000 1917.000000 106 205.158200 2062.000000 114 215.106200 970.000000 53 217.085600 1790.000000 99 217.158200 747.000000 41 219.101700 424.000000 23 222.161800 1180.000000 65 229.085200 1187.000000 65 231.101500 508.000000 28 233.116900 18123.000000 999 234.120500 2738.000000 151 235.131200 718.000000 40 241.084900 654.000000 36 243.100700 1082.000000 60 251.127400 548.000000 30 255.101700 620.000000 34 257.117400 985.000000 54 259.131700 649.000000 36 267.137600 881.000000 49 269.118000 426.000000 23 271.133800 573.000000 32 281.118400 773.000000 43 282.124200 421.000000 23 283.132900 498.000000 27 285.148300 1257.000000 69 287.164500 659.000000 36 295.133600 1189.000000 66 297.148500 499.000000 28 299.164500 1106.000000 61 309.148700 438.000000 24 311.164100 946.000000 52 313.178800 488.000000 27 338.186500 368.000000 20 339.195300 661.000000 36 351.195900 3558.000000 196 352.199100 897.000000 49 365.210700 636.000000 35 367.191200 967.000000 53 369.205500 532.000000 29 381.206900 2249.000000 124 382.210400 453.000000 25 383.185300 2829.000000 156 384.189400 839.000000 46 385.200700 844.000000 47 387.216900 2053.000000 113 388.219300 507.000000 28 399.216800 1954.000000 108 400.219900 521.000000 29 419.257500 546.000000 30 437.268900 1859.000000 102 438.271900 620.000000 34 455.279800 3253.000000 179 456.284000 860.000000 47 517.386600 1137.000000 63 518.390300 381.000000 21 //