ACCESSION: MSBNK-Fiocruz-FIO00588
RECORD_TITLE: Rutin; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
DATE: 2016.01.19 (Created 2013.03.13)
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] CBA04_Rutin_pos_10eV.txt

CH$NAME: Rutin
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C₂₇H₃₀O₁₆
CH$EXACT_MASS: 610.15338
CH$SMILES: c(c5)(O)cc(c(c52)C(C(O[C@H](O3)[C@@H]([C@H]([C@@H]([C@H]3CO[C@@H]([C@@H]4O)O[C@H]([C@@H]([C@H]4O)O)C)O)O)O)=C(O2)c(c1)ccc(O)c1O)=O)O
CH$IUPAC: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
CH$LINK: CAS 153-18-4
CH$LINK: CHEBI 28527
CH$LINK: KEGG C05625
CH$LINK: KNAPSACK C00005413
CH$LINK: NIKKAJI J818D
CH$LINK: PUBCHEM CID:5280805
CH$LINK: INCHIKEY IKGXIBQEEMLURG-NVPNHPEKSA-N
CH$LINK: COMPTOX DTXSID3022326

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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 2.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT
AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 611.159300
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0004409000-c9657d18e3d38620d7c0
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  129.055200 1168.000000 15
  147.065400 1304.615400 16
  303.049400 41824.000000 528
  304.052900 5862.153800 74
  305.054800 1070.461500 14
  449.107000 4713.538600 60
  450.110300 1171.384600 15
  465.102100 41972.000000 530
  466.105400 9028.922900 114
  467.107700 1941.230700 25
  611.159300 79072.617000 999
  612.162500 23053.230000 291
  613.165100 5973.231000 75
  614.167900 1100.000000 14
//