ACCESSION: MSBNK-BS-BS001216
RECORD_TITLE: 5-Glc tricin (NMR); LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2015.04.28)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 5-Glc tricin (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₃H₂₄O₁₂
CH$EXACT_MASS: 492.1268
CH$SMILES: C1(=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C(=C3)OC)O)OC)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)O
CH$IUPAC: InChI=1S/C23H24O12/c1-31-15-3-9(4-16(32-2)19(15)27)12-7-11(26)18-13(33-12)5-10(25)6-14(18)34-23-22(30)21(29)20(28)17(8-24)35-23/h3-7,17,20-25,27-30H,8H2,1-2H3/t17-,20-,21+,22-,23-/m1/s1
CH$LINK: INCHIKEY FLSOTPIEFVBPBU-LDBVRRDLSA-N
CH$LINK: PUBCHEM CID:49800176

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 0.021
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-2000
AC$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 375.6 sec

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

PK$SPLASH: splash10-0006-0000900000-521af3b9ba496dcbf384
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  270.0500 27 27
  270.0931 3 3
  271.0603 1 1
  409.1065 1 1
  409.2073 14 14
  409.2299 1 1
  490.7992 1 1
  490.8402 2 2
  490.9271 2 2
  490.9901 1 1
  491.0737 9 9
  491.1196 999 999
  491.5557 2 2
  491.8256 1 1
  492.0202 1 1
  492.0581 2 2
  492.0833 2 2
  492.1220 214 214
  493.1252 11 11
//