ACCESSION: MSBNK-Fiocruz-FIO00285
RECORD_TITLE: Claussequinone; 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] CB117_Claussequinone_pos_40eV_CB000042.txt

CH$NAME: Claussequinone
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C₁₆H₁₄O₅
CH$EXACT_MASS: 286.08412
CH$SMILES: COc(c3)c(=O)cc(c(=O)3)C(C1)Cc(c2)c(cc(O)c2)O1
CH$IUPAC: InChI=1S/C16H14O5/c1-20-16-7-13(18)12(6-14(16)19)10-4-9-2-3-11(17)5-15(9)21-8-10/h2-3,5-7,10,17H,4,8H2,1H3
CH$LINK: CAS 35878-39-8
CH$LINK: CHEMSPIDER 90428
CH$LINK: PUBCHEM CID:100072
CH$LINK: INCHIKEY PDAKXMIQFUHWQC-UHFFFAOYSA-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$FOCUSED_ION: BASE_PEAK 123.044500
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00e9-0900000000-1a7894681639b46fcb7d
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  91.054200 526.000000 14
  95.049200 1414.000000 39
  103.054500 439.000000 12
  105.033800 3075.000000 84
  106.040900 471.000000 13
  107.049300 1336.000000 37
  119.049700 556.000000 15
  121.065100 2219.000000 61
  122.036500 1542.000000 42
  123.044500 36375.000000 999
  124.047800 2540.000000 70
  125.060000 1440.000000 40
  129.070000 399.000000 11
  133.028900 26218.000000 720
  134.033600 2357.000000 65
  135.044200 2354.000000 65
  136.050800 413.000000 11
  137.060100 11764.000000 323
  138.063500 905.000000 25
  147.044400 1167.000000 32
  149.059900 2574.000000 71
  152.062200 447.000000 12
  153.055000 5488.000000 151
  154.058300 411.000000 11
  157.065100 641.000000 18
  162.031400 5779.000000 159
  163.036800 686.000000 19
  165.054800 2898.000000 80
  171.080300 381.000000 10
  177.054800 7398.000000 203
  178.058300 720.000000 20
  181.064800 1139.000000 31
  184.051900 517.000000 14
  185.059600 643.000000 18
  197.059600 504.000000 14
  198.067500 930.000000 26
  199.074600 537.000000 15
  226.062500 848.000000 23
  227.069300 467.000000 13
//