MassBank Record: BS001221



 7-GlcA tricin (NMR); LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001221
RECORD_TITLE: 7-GlcA tricin (NMR); LC-ESI-QTOF; MS
DATE: 2017.12.01 (2015.04.28)
AUTHORS: , Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA 4.0 International

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$LINK: INCHIKEY HJWFFBNADKDQPV-KHYDEXNFSA-N
AC$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 //

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