ACCESSION: MSBNK-Fiocruz-FIO00546
RECORD_TITLE: Cochlioquinone A; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
DATE: 2016.01.19 (Created 2013.03.13)
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] CB284_Cochlioquinone-A_pos_30eV_rep000005.txt

CH$NAME: Cochlioquinone A
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₃₀H₄₄O₈
CH$EXACT_MASS: 532.30362
CH$SMILES: [C@@H]([C@@H](C)c(c4=O)cc(c(c41)C(C([C@@]32C)C([C@@H](C)C[C@]([H])2O[C@H](CC3)[C@](C)(C)O)O1)O)=O)([C@@H](C)CC)OC(C)=O
CH$IUPAC: InChI=1S/C30H44O8/c1-9-14(2)26(36-17(5)31)16(4)18-13-19(32)22-25(34)23-27(38-28(22)24(18)33)15(3)12-21-30(23,8)11-10-20(37-21)29(6,7)35/h13-16,20-21,23,25-27,34-35H,9-12H2,1-8H3/t14-,15-,16-,20+,21+,23?,25?,26+,27?,30-/m0/s1
CH$LINK: CAS 32450-25-2
CH$LINK: CHEMSPIDER 476820
CH$LINK: PUBCHEM 547841
CH$LINK: INCHIKEY MERDNJKHMKQNFC-PGCPQKQNSA-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$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT
AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 455.280200
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0333900000-9baa360823e6e2810e0f
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  109.101900 3445.000000 16
  125.096700 14951.000000 67
  127.112300 9208.000000 42
  143.107200 50707.000000 229
  144.110600 4185.000000 19
  145.101900 3257.000000 15
  165.054800 2939.000000 13
  177.054800 29682.000000 134
  178.058500 2858.000000 13
  187.148300 3786.000000 17
  203.143200 6891.000000 31
  204.149900 3639.000000 16
  205.158700 16715.000000 75
  206.162300 2260.000000 10
  215.107000 2658.000000 12
  217.158800 4762.000000 21
  222.161400 8907.000000 40
  223.167900 3743.000000 17
  233.117400 76660.000000 346
  234.120800 10649.000000 48
  235.132700 8388.000000 38
  249.112300 4904.000000 22
  251.127800 2529.000000 11
  257.117400 2766.000000 12
  285.148900 3066.000000 14
  295.133200 2574.000000 12
  299.164700 4460.000000 20
  311.164700 2575.000000 12
  313.180400 2601.000000 12
  351.196000 5496.000000 25
  353.175700 2766.000000 12
  363.196000 2339.000000 11
  367.191300 11262.000000 51
  368.194800 2710.000000 12
  369.205700 2605.000000 12
  381.206600 18404.000000 83
  382.210000 4421.000000 20
  383.186100 4319.000000 19
  385.201600 8509.000000 38
  387.217300 19960.000000 90
  388.220600 4966.000000 22
  399.217500 49339.000000 223
  400.220800 12429.000000 56
  401.224000 2323.000000 10
  403.212500 3271.000000 15
  419.259000 5566.000000 25
  437.269400 38101.000000 172
  438.272900 10429.000000 47
  455.280200 221276.000000 999
  456.283500 59691.000000 269
  457.286400 10532.000000 48
  473.290800 2734.000000 12
  497.290700 6692.000000 30
  515.301300 3538.000000 16
//