MassBank Record: BS001172



 3-GluA-28-Xyl(1-4)Rha(1-2)Ara Zanhic acid (NMR); LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001172
RECORD_TITLE: 3-GluA-28-Xyl(1-4)Rha(1-2)Ara Zanhic acid (NMR); LC-ESI-QTOF; MS
DATE: 2017.12.01 (2014.12.12)
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$NAME: 3-GluA-28-Xyl(1-4)Rha(1-2)Ara Zanhic acid (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C52H80O25 CH$EXACT_MASS: 1104.499 CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CCC6[C@]([C@@]5(C[C@H]4O)C)(CCC7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O CH$IUPAC: InChI=1S/C52H80O25/c1-19-36(73-41-33(62)28(57)23(54)17-70-41)32(61)35(64)42(72-19)75-38-29(58)24(55)18-71-44(38)77-46(69)52-13-12-47(2,3)14-21(52)20-8-9-25-48(4)15-22(53)39(76-43-34(63)30(59)31(60)37(74-43)40(65)66)51(7,45(67)68)26(48)10-11-49(25,5)50(20,6)16-27(52)56/h8,19,21-39,41-44,53-64H,9-18H2,1-7H3,(H,65,66)(H,67,68)/t19-,21-,22-,23+,24-,25?,26?,27+,28-,29-,30-,31-,32-,33+,34+,35+,36-,37-,38+,39-,41-,42-,43-,44-,48+,49+,50+,51-,52+/m0/s1 CH$LINK: INCHIKEY XBQCXFMLWNUHRQ-GRUHRAIASA-N
AC$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 681 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0udi-0900001000-b0b602211d400b7bacb7 PK$NUM_PEAK: 45 PK$PEAK: m/z int. rel.int. 259.0610 64 64 499.2213 23 23 499.7156 10 10 551.2420 129 129 551.7430 83 83 552.2443 22 22 556.0020 13 13 614.2769 220 220 614.7776 136 136 615.2817 67 67 615.7795 17 17 629.2831 29 29 629.7832 19 19 648.2713 15 15 648.7743 11 11 827.4435 56 56 828.4456 26 26 959.3537 21 21 1038.4974 11 11 1038.9907 15 15 1103.4905 999 999 1103.6306 10 10 1103.9974 12 12 1104.4924 594 594 1105.4955 228 228 1106.5026 55 55 1114.4838 17 17 1114.9761 21 21 1125.4714 99 99 1126.4730 54 54 1127.4686 25 25 1166.5156 29 29 1167.0305 29 29 1167.5232 30 30 1168.0250 15 15 1181.5334 26 26 1182.0350 32 32 1182.5309 31 31 1183.0410 14 14 1187.4282 20 20 1193.4614 20 20 1203.4143 38 38 1204.4136 38 38 1229.5610 27 27 1230.5514 16 16 //

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