ACCESSION: MSBNK-Fiocruz-FIO00906
RECORD_TITLE: Keracyanine; 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] CBA67_Keracyanine_neg_30eV.txt

CH$NAME: Keracyanine
CH$COMPOUND_CLASS: Natural Product; Flavonoids
CH$FORMULA: C₂₇H₃₁O₁₅⁺
CH$EXACT_MASS: 595.16630
CH$SMILES: c(c(c([o+1]2)c(O[C@H](O4)[C@@H]([C@H]([C@@H]([C@H]4CO[C@@H]([C@@H]5O)O[C@H]([C@@H]([C@H]5O)O)C)O)O)O)cc(c(O)3)c(cc(O)c3)2)1)c(O)c(O)cc1
CH$IUPAC: InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1
CH$LINK: KEGG C08620
CH$LINK: INCHIKEY USNPULRDBDVJAO-FXCAAIILSA-O

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$SPLASH: splash10-0006-0070090000-dd1ac5fab438c8b60489
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  125.024100 1908.000000 27
  284.032600 31431.000000 439
  285.040000 36871.000000 515
  286.043400 5833.000000 82
  287.048000 813.000000 11
  299.055800 5725.000000 80
  300.059400 995.000000 14
  327.050400 3762.000000 53
  328.053500 762.000000 11
  339.050000 989.000000 14
  357.060900 1991.000000 28
  467.117100 1035.000000 14
  593.148700 71487.000000 999
  594.152100 22195.000000 310
  595.154600 4824.000000 67
//