ACCESSION: MSBNK-BS-BS003960
RECORD_TITLE: Luteolin 7-O-glucoside (Cynaroside); LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.08.28)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Luteolin 7-O-glucoside (Cynaroside)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₁H₂₀O₁₁
CH$EXACT_MASS: 448.1006
CH$SMILES: C1(=C(C(=C(C(=C1C2=C(C(=O)C3=C(C(=C(C(=C3O2)[H])O[C@@]4([H])[C@@]([H])([C@]([H])([C@@]([H])([C@]([H])(O4)C(O[H])([H])[H])O[H])O[H])O[H])[H])O[H])[H])[H])O[H])O[H])[H])[H]
CH$IUPAC: InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1
CH$LINK: CAS 5373-11-5
CH$LINK: COMPTOX DTXSID50949617
CH$LINK: INCHIKEY PEFNSGRTCBGNAN-QNDFHXLGSA-N
CH$LINK: PUBCHEM CID:5280637

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.014
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1500
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min
AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid
AC$CHROMATOGRAPHY: RETENTION_TIME 324.6 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0002-0010900030-c10d893db863fa97d0a8
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  283.0245 164 164
  284.0272 28 28
  325.0343 18 18
  419.0972 32 32
  445.0770 110 110
  446.0814 43 43
  447.0938 999 999
  448.0966 251 251
  449.0982 53 53
  463.0868 30 30
  513.0636 30 30
  514.0698 16 16
  515.0773 16 16
  556.0020 45 45
  565.0279 20 20
  893.1776 146 146
  894.1804 70 70
  895.1929 249 249
  896.1962 115 115
  897.1985 37 37
  915.1583 27 27
//