ACCESSION: MSBNK-Fiocruz-FIO00284
RECORD_TITLE: Claussequinone; 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] CB117_Claussequinone_pos_30eV_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 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$FOCUSED_ION: BASE_PEAK 123.044400
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-010r-0900000000-c8378dacf1ee27b8c04e
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  95.049300 442.000000 12
  105.033700 578.000000 15
  107.049200 529.000000 14
  119.049300 388.000000 10
  121.065100 2420.000000 64
  123.044400 37750.000000 999
  124.047800 2708.000000 72
  125.059900 919.000000 24
  131.049200 431.000000 11
  133.028700 36445.000000 964
  134.032500 2750.000000 73
  135.044200 2490.000000 66
  137.059900 8526.000000 226
  138.063500 672.000000 18
  147.044400 1362.000000 36
  148.051300 454.000000 12
  149.059900 3205.000000 85
  153.054900 9332.000000 247
  154.058400 783.000000 21
  157.064800 489.000000 13
  162.031300 2484.000000 66
  163.038200 881.000000 23
  164.046100 433.000000 11
  165.054800 20865.000000 552
  166.058200 2031.000000 54
  171.080300 456.000000 12
  177.054700 25712.000000 680
  178.058300 2446.000000 65
  181.064800 957.000000 25
  185.059500 873.000000 23
  198.067400 596.000000 16
  199.075100 1239.000000 33
  209.059500 581.000000 15
  213.090800 433.000000 11
  226.062400 1115.000000 30
  227.069800 1965.000000 52
  241.086000 1649.000000 44
  255.064900 730.000000 19
//