MassBank Record: BS001220



 7-GlcA tricin (NMR); LC-ESI-QTOF; MS2; CE:56 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001220
RECORD_TITLE: 7-GlcA tricin (NMR); LC-ESI-QTOF; MS2; CE:56 eV; [M-H]-
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 MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 56 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016 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$CHROMATOGRAPHY: RETENTION_TIME 426.6 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 1011.205 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-01t9-0019000000-73b5245414a08b63304c PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 99.0075 11 11 103.0014 4 4 103.0040 1 1 113.0236 103 103 115.0015 4 4 117.0189 5 5 129.0181 2 2 175.0239 35 35 176.0274 1 1 270.0205 3 3 271.0171 2 2 271.0240 59 59 272.0290 8 8 285.0390 37 37 299.0188 233 233 300.0241 53 53 301.0292 2 2 313.0349 113 113 314.0415 364 364 315.0459 67 67 327.0497 4 4 328.0573 134 134 329.0663 999 999 330.0691 164 164 331.0457 16 16 331.0699 21 21 341.0632 7 7 371.0749 7 7 401.0872 2 2 443.0972 6 6 504.0954 3 3 505.0968 94 94 506.1006 28 28 //

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