ACCESSION: MSBNK-Fiocruz-FIO00934
RECORD_TITLE: Cynarine; LC-ESI-QTOF; MS2; [M-H]-; CE: 20eV
DATE: 2020.06.09
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (FIOCRUZ Minas, Brazil)
LICENSE: CC BY
COPYRIGHT: (c) Institute Rene Rachou (FIOCRUZ Minas, Brazil)
COMMENT: [Raw Data] CBA70_Cynarin_neg_20eV.txt

CH$NAME: Cynarine
CH$COMPOUND_CLASS: Natural Product; Phenylpropanoids
CH$FORMULA: C₂₅H₂₄O₁₂
CH$EXACT_MASS: 516.12678
CH$SMILES: Oc(c1)c(O)cc(C=CC(=O)O[C@@H]([C@@H](O)2)C[C@@](OC(=O)C=Cc(c3)cc(O)c(O)c3)(C(O)=O)C[C@@H](O)2)c1
CH$IUPAC: InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1
CH$LINK: KEGG C10445
CH$LINK: INCHIKEY YDDUMTOHNYZQPO-RVXRWRFUSA-N

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 3.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Shimadzu Shim-Pack XR-ODS III; C18; 2.2um; 80A; 2.0x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 5-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 400ul/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 centroid
MS$DATA_PROCESSING: WHOLE Mass++ 2.7.5

PK$SPLASH: splash10-0uxr-0209050000-d693d2c247d3738de1d9
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  135.045200 8397.000000 16
  155.035400 6771.000000 13
  173.046300 8045.000000 15
  177.019900 10735.000000 20
  179.035600 117669.000000 218
  180.039100 10288.000000 19
  191.056800 53158.000000 99
  335.077000 122607.000000 227
  336.080200 23250.000000 43
  351.071500 21303.000000 39
  353.087600 539000.000000 999
  353.124000 11485.000000 21
  353.152100 12881.000000 24
  354.090700 100614.000000 186
  355.092500 14688.000000 27
  515.118000 368736.000000 683
  515.195600 7508.000000 14
  516.121100 111049.000000 206
  517.123300 22309.000000 41
//