ACCESSION: MSBNK-Fiocruz-FIO00935
RECORD_TITLE: Cynarine; LC-ESI-QTOF; MS2; [M-H]-; CE: 30eV
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_30eV.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 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 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$SPLASH: splash10-0ufu-0904000000-56bd00d25865cadc05a4
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  133.029900 8038.000000 21
  135.045500 48106.000000 126
  136.048900 4014.000000 11
  155.035700 8579.000000 23
  161.025300 24091.000000 63
  173.046600 25491.000000 67
  177.020400 14403.000000 38
  179.036100 357629.000000 938
  179.081900 4747.000000 12
  180.039400 31771.000000 83
  191.057300 380729.000000 999
  191.083400 7308.000000 19
  191.104700 5755.000000 15
  192.060700 28673.000000 75
  193.061900 3930.000000 10
  335.076800 39477.000000 104
  336.080300 7416.000000 19
  353.087400 363946.000000 955
  353.123700 6566.000000 17
  353.152000 6865.000000 18
  354.090700 64930.000000 170
  355.092300 9563.000000 25
  515.116700 8356.000000 22
//