ACCESSION: MSBNK-BS-BS001133
RECORD_TITLE: 7-Glu tricin (NMR); LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2014.12.12)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 7-Glu tricin (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₃H₂₄O₁₂
CH$EXACT_MASS: 492.1268
CH$SMILES: C1(=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C(=C3)OC)O)OC)O)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO
CH$IUPAC: InChI=1S/C23H24O12/c1-31-15-3-9(4-16(32-2)19(15)27)13-7-12(26)18-11(25)5-10(6-14(18)34-13)33-23-22(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$LINK: INCHIKEY JGXFMIJHKASCIZ-LDBVRRDLSA-N
CH$LINK: PUBCHEM CID:5322022

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 433.2 sec

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

PK$SPLASH: splash10-0006-0000900000-f38b021a7684d5df78f5
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  269.0446 10 10
  328.0562 20 20
  417.1549 51 51
  433.1115 14 14
  433.2437 12 12
  463.2199 10 10
  487.1604 21 21
  491.1188 999 999
  492.1211 237 237
  493.1248 47 47
  507.0823 12 12
  559.1048 41 41
  579.2063 30 30
  621.0804 22 22
  673.1235 14 14
  753.1525 12 12
  983.2458 39 39
  997.2142 36 36
//