ACCESSION: MSBNK-BS-BS001093
RECORD_TITLE: 4'-O-(Glucuronyl-(1-3)-2'-E-Feruloyl-O-glucuronyl)-(1-2)-glucuronyl Apigenin (NMR); LC-ESI-QTOF; MS2; CE:36 eV; [M+H]+
DATE: 2017.12.01 (Created 2014.09.25)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 4'-O-(Glucuronyl-(1-3)-2'-E-Feruloyl-O-glucuronyl)-(1-2)-glucuronyl Apigenin (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₄₃H₄₂O₂₆
CH$EXACT_MASS: 974.1964
CH$SMILES: C1(=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(O)=O)O)O)O)OC(/C=C/C7=CC=C(C(OC)=C7)O)=O)O)O)O)O
CH$IUPAC: InChI=1S/C43H42O26/c1-61-22-10-14(2-8-18(22)45)3-9-24(48)64-37-32(65-41-30(53)26(49)27(50)33(66-41)38(55)56)31(54)35(40(59)60)68-43(37)69-36-29(52)28(51)34(39(57)58)67-42(36)62-17-6-4-15(5-7-17)21-13-20(47)25-19(46)11-16(44)12-23(25)63-21/h2-13,26-37,41-46,49-54H,1H3,(H,55,56)(H,57,58)(H,59,60)/b9-3+/t26-,27-,28-,29-,30+,31-,32-,33-,34-,35-,36+,37+,41+,42+,43-/m0/s1
CH$LINK: INCHIKEY DZQSHMPRUIQXPF-LDHFKLKISA-N
CH$LINK: PUBCHEM CID:134728632

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 36 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 9.90067
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8643-1505.32
AC$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 410.4 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 975.1663
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-00di-0093100000-b217d99bc7d5e21778df
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  260.0676 437 437
  271.0591 999 999
  272.0616 177 177
  335.0753 155 155
  353.0853 409 409
  447.0909 215 215
  529.1161 98 98
  799.1733 175 175
//