ACCESSION: MSBNK-Fiocruz-FIO00556
RECORD_TITLE: Isocochlioquinone A; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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] CB285_Isocochlioquinone-A_pos_40eV_rep000006.txt

CH$NAME: Isocochlioquinone A
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₃₀H₄₄O₈
CH$EXACT_MASS: 532.30362
CH$SMILES: [C@@H]([C@@H](C)c(c4O)cc(c(c41)C(C([C@@]32C)C([C@@H](C)C[C@]([H])2O[C@H](CC3)[C@](C)(C)O)O1)=O)O)([C@@H](C)CC)OC(C)=O
CH$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/h13-16,20-21,23,26-27,32-33,35H,9-12H2,1-8H3/t14-,15-,16-,20+,21+,23?,26+,27?,30-/m0/s1
CH$LINK: CAS 156759-06-7
CH$LINK: INCHIKEY LNHBZLVBPXKQDO-ZCWCYIRTSA-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_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$FOCUSED_ION: BASE_PEAK 179.033800
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004j-0980300000-609b3622357bd899567e
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  119.086000 1550.000000 13
  121.101500 6464.000000 56
  143.106900 1220.000000 11
  147.117000 1687.000000 15
  163.147900 1464.000000 13
  165.018200 7611.000000 66
  179.033800 115755.000000 999
  180.037100 9543.000000 82
  181.039600 1246.000000 11
  189.163400 9132.000000 79
  190.166900 1263.000000 11
  193.049100 1319.000000 11
  197.044100 1232.000000 11
  203.142500 1193.000000 10
  205.158100 5133.000000 44
  207.173800 4302.000000 37
  223.168700 11062.000000 95
  224.172000 1599.000000 14
  231.101100 1392.000000 12
  233.116900 1251.000000 11
  249.111800 114300.000000 986
  250.115000 14526.000000 125
  251.117500 1642.000000 14
  287.127600 1180.000000 10
  367.190500 2660.000000 23
  385.200800 6628.000000 57
  386.204500 1504.000000 13
  389.195800 3070.000000 26
  403.211400 42640.000000 368
  404.214700 9307.000000 80
  405.217700 1470.000000 13
  473.289300 1588.000000 14
//