ACCESSION: MSBNK-BS-BS001221
RECORD_TITLE: 7-GlcA 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$NAME: 7-GlcA tricin (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₃H₂₂O₁₃
CH$EXACT_MASS: 506.1060
CH$SMILES: C1(=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C(=C3)OC)O)OC)O)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)C(O)=O
CH$IUPAC: InChI=1S/C23H22O13/c1-32-14-3-8(4-15(33-2)17(14)26)12-7-11(25)16-10(24)5-9(6-13(16)35-12)34-23-20(29)18(27)19(28)21(36-23)22(30)31/h3-7,18-21,23-24,26-29H,1-2H3,(H,30,31)/t18-,19-,20+,21-,23+/m0/s1
CH$LINK: INCHIKEY HJWFFBNADKDQPV-KHYDEXNFSA-N
CH$LINK: PUBCHEM CID:101939793

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 0.014
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 426.6 sec

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

PK$SPLASH: splash10-08fr-9002081000-423610302c0fed7df725
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  271.0952 9 9
  313.0345 23 23
  313.0706 2 2
  314.0410 2 2
  328.0578 32 32
  329.0660 263 263
  330.0690 49 49
  331.0446 3 3
  331.0712 2 2
  489.0660 47 47
  490.0709 4 4
  503.2479 26 26
  504.0902 71 71
  504.2522 9 9
  505.0356 1 1
  505.0992 999 999
  505.2565 1 1
  506.1017 295 295
  507.0999 68 68
  508.0846 3 3
  508.1034 3 3
  527.0798 45 45
  528.0833 4 4
  549.2555 21 21
  583.1434 24 24
  584.1469 2 2
  588.9891 4 4
  589.0517 18 18
  590.0554 2 2
  605.0232 108 108
  606.0250 38 38
  607.0233 17 17
  608.0239 2 2
  650.0204 26 26
  651.0231 5 5
  967.2116 10 10
  968.2119 2 2
  995.1738 50 50
  996.1765 25 25
  997.1799 10 10
  1010.1956 122 122
  1010.3470 2 2
  1011.2045 764 764
  1011.3403 1 1
  1012.2078 421 421
  1013.2066 167 167
  1014.2056 51 51
  1015.2010 8 8
  1033.1864 60 60
  1034.1892 31 31
  1035.1901 8 8
  1064.1133 19 19
  1065.1217 9 9
//