ACCESSION: MSBNK-Fiocruz-FIO00933
RECORD_TITLE: Cynarine; LC-ESI-QTOF; MS2; [M-H]-; CE: 10eV
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_10eV.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 10 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$SPLASH: splash10-014i-0000090000-efb00a3f85ac7983f941
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  335.077200 10202.000000 19
  351.071800 6391.000000 12
  353.087600 22411.000000 41
  513.101600 25797.000000 47
  514.105000 9793.000000 18
  515.118200 548105.000000 999
  515.162300 15937.000000 29
  515.195900 17558.000000 32
  515.637600 7812.000000 14
  516.121100 200648.000000 366
  517.123300 39647.000000 72
//