ACCESSION: MSBNK-Fiocruz-FIO00286
RECORD_TITLE: Claussequinone; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV_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 50 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$FOCUSED_ION: BASE_PEAK 123.044200
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0900000000-a20707f180284e1fb73d
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  91.054100 756.000000 23
  94.041300 566.000000 17
  95.049200 3024.000000 93
  103.054000 499.000000 15
  105.033700 6113.000000 188
  106.040300 953.000000 29
  107.049100 2250.000000 69
  110.036300 782.000000 24
  119.049600 533.000000 16
  121.064900 1386.000000 43
  122.036300 4551.000000 140
  123.044200 32403.000000 999
  124.047400 2142.000000 66
  125.059700 1247.000000 38
  128.062000 869.000000 27
  129.069500 524.000000 16
  131.049500 467.000000 14
  133.028500 12849.000000 396
  134.034700 1973.000000 61
  135.043800 1633.000000 50
  137.059700 9748.000000 301
  138.062900 740.000000 23
  141.070000 493.000000 15
  145.028700 439.000000 14
  147.044000 1078.000000 33
  149.059600 1210.000000 37
  152.061900 1256.000000 39
  153.054800 2200.000000 68
  155.059300 395.000000 12
  157.064700 689.000000 21
  162.031100 5290.000000 163
  163.035900 616.000000 19
  165.069600 400.000000 12
  169.064500 626.000000 19
  177.054300 1396.000000 43
  181.064500 1059.000000 33
  184.051400 553.000000 17
  185.058800 416.000000 13
  197.059700 968.000000 30
  198.066600 645.000000 20
//