ACCESSION: MSBNK-Fiocruz-FIO00737
RECORD_TITLE: Nicotiflorine; LC-ESI-QTOF; MS2; [M-H]-; CE: 50eV
DATE: 2016.01.19 (Created 2014.10.02)
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] CBA23_Nicotiflorine_neg_50eV_1-5_01_1420.txt

CH$NAME: Nicotiflorine
CH$COMPOUND_CLASS: Natural Product; Flavonoids
CH$FORMULA: C₂₇H₃₀O₁₅
CH$EXACT_MASS: 594.15847
CH$SMILES: c(c5)(O)cc(c(c51)C(C(O[C@H](O3)[C@@H]([C@H]([C@@H]([C@H]3CO[C@@H]([C@@H]4O)O[C@H]([C@@H]([C@H]4O)O)C)O)O)O)=C(c(c2)ccc(O)c2)O1)=O)O
CH$IUPAC: InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
CH$LINK: CHEMSPIDER 4477257
CH$LINK: INCHIKEY RTATXGUCZHCSNG-QHWHWDPRSA-N
CH$LINK: COMPTOX DTXSID50938804

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 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$CHROMATOGRAPHY: COLUMN_NAME Supelco Titan C18 1.9um
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 5-100%B in 12min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/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 local
MS$DATA_PROCESSING: WHOLE Mass++ 2.7.2

PK$SPLASH: splash10-0019-0090000000-980c5e52f73e7b12dece
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  227.035100 753.000000 35
  228.040800 235.000000 11
  229.050700 555.000000 26
  255.030200 1616.000000 75
  256.036200 1078.000000 50
  257.045000 844.000000 39
  284.033000 21638.000000 999
  285.040000 21126.000000 975
  286.045300 6692.000000 309
  287.049600 872.000000 40
  299.056400 698.000000 32
  327.051800 233.000000 11
  593.152100 782.000000 36
  594.156600 388.000000 18
//