ACCESSION: MSBNK-Fiocruz-FIO00159
RECORD_TITLE: Hyperoside; LC-ESI-QTOF; MS2; [M-H]-; CE: 50eV
DATE: 2016.01.19 (Created 2013.04.08)
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] CB050_Hyperoside_neg_50eV_000016.txt

CH$NAME: Hyperoside
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C₂₁H₂₀O₁₂
CH$EXACT_MASS: 464.09548
CH$SMILES: OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
CH$IUPAC: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1
CH$LINK: CAS 482-36-0
CH$LINK: CHEMSPIDER 4444962
CH$LINK: PUBCHEM 5378597
CH$LINK: INCHIKEY OVSQVDMCBVZWGM-DTGCRPNFSA-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 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$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$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$FOCUSED_ION: BASE_PEAK 300.028000
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0uk9-0097000000-5067646f23e49b711552
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  148.016300 140.000000 13
  151.003600 812.000000 74
  163.003300 264.000000 24
  164.010700 113.000000 10
  178.998500 318.000000 29
  216.042400 119.000000 11
  226.026700 133.000000 12
  227.034700 216.000000 20
  243.030100 1482.000000 135
  244.035800 232.000000 21
  245.045700 319.000000 29
  254.022600 421.000000 38
  255.030200 3402.000000 311
  256.033600 564.000000 52
  271.025200 7918.000000 724
  272.029800 1369.000000 125
  273.038000 310.000000 28
  283.025600 221.000000 20
  299.020200 180.000000 16
  300.028000 10931.000000 999
  301.033200 2686.000000 245
  302.036300 403.000000 37
//