ACCESSION: MSBNK-Fiocruz-FIO00770
RECORD_TITLE: Anhydrocochlioquinone A; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
DATE: 2016.01.19 (Created 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_MODE 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$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$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++ 2.7.2

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
//