ACCESSION: MSBNK-BS-BS001168
RECORD_TITLE: 7-Glu Chrysoeriol (NMR); LC-ESI-QTOF; MS2; CE:35 eV; [M-H]-
DATE: 2017.12.01 (Created 2015.04.27)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 7-Glu Chrysoeriol (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₂H₂₂O₁₁
CH$EXACT_MASS: 462.1162
CH$SMILES: C1(=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C(=C3)OC)O)O)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO
CH$IUPAC: InChI=1S/C22H22O11/c1-30-15-4-9(2-3-11(15)24)14-7-13(26)18-12(25)5-10(6-16(18)32-14)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1
CH$LINK: COMPTOX DTXSID20941966
CH$LINK: INCHIKEY GAMYVSCDDLXAQW-MIUGBVLSSA-N
CH$LINK: PUBCHEM CID:11294177

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016
AC$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 424.8 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 461.1091
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0a59-0090200000-673dd9f3e9dadd7708cc
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  255.0296 999 999
  256.0334 168 168
  269.0470 21 21
  283.0240 486 486
  284.0320 105 105
  297.0413 89 89
  298.0497 196 196
  299.0521 90 90
  446.0844 309 309
  447.0916 50 50
  461.1090 154 154
  462.1135 31 31
//