MassBank Record: FIO00770



 Anhydrocochlioquinone A; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00770
RECORD_TITLE: Anhydrocochlioquinone A; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_30eV_1-2_01_1554.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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$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: splash10-0a4l-0765900000-0d9105f691caf0ad234b PK$NUM_PEAK: 98 PK$PEAK: m/z int. rel.int. 97.101900 351.000000 16 107.086600 467.000000 21 109.102100 637.000000 28 119.086400 299.000000 13 125.097200 5410.000000 242 126.100000 405.000000 18 127.112700 2426.000000 108 128.116700 269.000000 12 133.102100 532.000000 24 143.107600 16462.000000 735 144.111000 1346.000000 60 145.102400 492.000000 22 151.113300 537.000000 24 155.107400 386.000000 17 163.112400 260.000000 12 165.055600 424.000000 19 169.123500 238.000000 11 177.055400 5297.000000 236 178.059400 593.000000 26 187.148300 787.000000 35 191.143900 269.000000 12 203.143500 1259.000000 56 204.148000 268.000000 12 205.159300 3453.000000 154 206.162400 427.000000 19 215.107000 372.000000 17 217.124300 439.000000 20 217.158900 865.000000 39 219.101700 382.000000 17 222.162000 1034.000000 46 223.168600 437.000000 20 229.087100 340.000000 15 233.118000 12674.000000 566 234.121100 1571.000000 70 235.132300 856.000000 38 241.086600 231.000000 10 243.102000 337.000000 15 251.128500 521.000000 23 255.103400 310.000000 14 257.118600 672.000000 30 259.133200 527.000000 24 267.138900 445.000000 20 271.134000 249.000000 11 273.149700 260.000000 12 281.155900 298.000000 13 283.131200 252.000000 11 285.149700 825.000000 37 286.153400 225.000000 10 287.165100 425.000000 19 295.134400 620.000000 28 297.149200 300.000000 13 299.166100 1323.000000 59 300.169500 276.000000 12 309.149300 266.000000 12 311.165400 1010.000000 45 312.170400 277.000000 12 313.181200 905.000000 40 314.185400 287.000000 13 327.196600 367.000000 16 333.184800 278.000000 12 339.196900 493.000000 22 349.180900 262.000000 12 351.196900 2482.000000 111 352.200100 585.000000 26 353.210100 270.000000 12 357.207800 235.000000 10 363.197100 329.000000 15 365.212700 603.000000 27 367.191600 1564.000000 70 368.194400 324.000000 14 369.204600 313.000000 14 371.224300 262.000000 12 381.207800 2674.000000 119 382.210400 552.000000 25 383.187000 856.000000 38 384.190000 239.000000 11 385.203200 1505.000000 67 386.206000 331.000000 15 387.218200 2802.000000 125 388.221800 764.000000 34 399.218800 6103.000000 272 400.221900 1483.000000 66 401.224700 271.000000 12 409.275500 409.000000 18 413.234000 802.000000 36 414.238700 311.000000 14 419.260300 1048.000000 47 420.262100 362.000000 16 427.286300 654.000000 29 437.270700 5572.000000 249 438.273500 1474.000000 66 439.276300 275.000000 12 455.281300 22378.000000 999 456.284900 6063.000000 271 457.288300 1164.000000 52 473.293200 235.000000 10 517.388600 1615.000000 72 518.390900 394.000000 18 //