ACCESSION: MSBNK-Fiocruz-FIO00769
RECORD_TITLE: Anhydrocochlioquinone A; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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_20eV_1-2_01_1553.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 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$CHROMATOGRAPHY: COLUMN_NAME Shimadzu Shim-Pack C18 2.2um
AC$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$SPLASH: splash10-0a4i-0100900000-de9e073d7b1728c8754a
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  125.096600 1563.000000 17
  127.112400 1170.000000 13
  143.107600 11206.000000 120
  144.110700 988.000000 11
  233.117200 2778.000000 30
  385.201800 1343.000000 14
  387.217900 1910.000000 21
  399.217800 2639.000000 28
  437.269700 5430.000000 58
  438.274000 1485.000000 16
  455.280400 92987.000000 999
  456.283800 24184.000000 260
  457.286700 4201.000000 45
  473.291100 938.000000 10
  515.301600 1637.000000 18
  517.388100 1874.000000 20
//