ACCESSION: MSBNK-BS-BS001167
RECORD_TITLE: 7-Glu Chrysoeriol (NMR); LC-ESI-QTOF; MS
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015
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$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-03di-0000950000-6f533dc2ec86497df404
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  269.0449 25 25
  405.1168 14 14
  461.1091 999 999
  462.1125 239 239
  463.1146 50 50
  464.1075 1 1
  489.0683 27 27
  490.0687 2 2
  503.0828 17 17
  503.2494 228 228
  504.0910 19 19
  504.2531 49 49
  505.1003 100 100
  507.0811 13 13
  507.1023 8 8
  549.2560 202 202
  550.2590 59 59
  591.0645 26 26
  591.1727 25 25
  606.0296 26 26
  607.0220 5 5
  797.1570 22 22
  798.1651 5 5
  967.2130 44 44
  968.2193 23 23
  969.2222 2 2
  973.1838 13 13
  974.1874 4 4
//