ACCESSION: MSBNK-Fiocruz-FIO00545
RECORD_TITLE: Cochlioquinone A; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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_20eV_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 20 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$FOCUSED_ION: BASE_PEAK 455.280000
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0000900000-0baf1b16ad05d58e70a5
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  143.107100 21557.000000 49
  233.117200 14614.000000 33
  367.191000 5845.000000 13
  385.201500 5607.000000 13
  387.217000 6787.000000 15
  399.216800 10955.000000 25
  429.227600 5955.000000 14
  437.269100 41651.000000 95
  438.272500 11471.000000 26
  455.280000 437733.000000 999
  456.283200 115969.000000 265
  457.286000 19618.000000 45
  473.290300 9322.000000 21
  497.290200 27175.000000 62
  498.293600 7704.000000 18
  515.300800 45886.000000 105
  516.304200 13701.000000 31
//