MassBank Record: BS001210



 3-(Glu(1-3)Glu)-28-(Rha(4-O-acetyl)(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: BS001210
RECORD_TITLE: 3-(Glu(1-3)Glu)-28-(Rha(4-O-acetyl)(1-2)Ara) Zanhic acid (NMR); LC-ESI-QTOF; MS
DATE: 2017.12.01 (2015.04.22)
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$NAME: 3-(Glu(1-3)Glu)-28-(Rha(4-O-acetyl)(1-2)Ara) Zanhic acid (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C55H86O26 CH$EXACT_MASS: 1162.5407 CH$SMILES: [C@H]1([C@@H]([C@@](C(=O)O)(C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@]([C@@H](C4)O)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)OC(C)=O)O)O)=O)[H])C)C)C)C)O[C@@H]8O[C@@H]([C@H]([C@@H]([C@H]8O)O[C@@H]9O[C@@H]([C@H]([C@@H]([C@H]9O)O)O)CO)O)CO)O CH$IUPAC: InChI=1S/C55H86O26/c1-21-40(75-22(2)58)36(66)38(68)44(74-21)79-42-32(62)26(60)20-73-47(42)81-49(72)55-14-13-50(3,4)15-24(55)23-9-10-29-51(5)16-25(59)43(54(8,48(70)71)30(51)11-12-52(29,6)53(23,7)17-31(55)61)80-46-39(69)41(34(64)28(19-57)77-46)78-45-37(67)35(65)33(63)27(18-56)76-45/h9,21,24-47,56-57,59-69H,10-20H2,1-8H3,(H,70,71)/t21-,24-,25-,26-,27+,28+,29?,30?,31+,32-,33+,34+,35-,36-,37+,38+,39+,40-,41-,42+,43-,44-,45-,46-,47-,51+,52+,53+,54-,55+/m0/s1 CH$LINK: INCHIKEY BFDLDIKIPJXHON-QLFUKLNHSA-N
AC$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$MASS_SPECTROMETRY: PEAK_WIDTH 0.017 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-2250 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 806.4 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-03di-0900040200-0c0da1c1543570c8a930 PK$NUM_PEAK: 104 PK$PEAK: m/z int. rel.int. 289.0921 16 16 420.2080 38 38 420.7111 18 18 421.2119 5 5 559.2584 28 28 559.7587 17 17 580.2653 504 504 580.7664 316 316 581.2677 132 132 581.7680 37 37 603.2670 93 93 603.7684 56 56 604.2699 22 22 604.7702 8 8 614.2568 20 20 614.7592 11 11 622.2405 10 10 622.7432 6 6 841.4221 21 21 1124.5165 10 10 1125.0194 11 11 1125.5214 7 7 1126.0210 4 4 1161.3297 2 2 1161.3682 1 1 1161.5365 999 999 1162.0386 590 590 1162.2792 2 2 1162.4196 1 1 1162.5393 751 751 1163.0414 226 226 1163.4341 1 1 1163.5410 234 234 1164.0428 33 33 1164.5430 47 47 1165.0500 1 1 1183.5471 6 6 1184.0521 7 7 1184.5455 7 7 1185.0515 3 3 1188.4935 7 7 1188.9872 5 5 1195.5247 27 27 1196.0310 33 33 1196.5345 23 23 1197.0334 12 12 1198.5430 5 5 1199.0498 6 6 1203.5051 8 8 1204.0144 11 11 1204.5114 1 1 1211.4933 12 12 1212.0004 11 11 1212.5061 2 2 1220.5022 17 17 1221.0027 17 17 1221.4991 15 15 1222.0009 9 9 1222.4926 1 1 1229.5203 21 21 1230.0197 3 3 1230.5209 15 15 1231.5114 1 1 1549.0537 26 26 1549.3883 59 59 1549.7256 72 72 1550.0583 74 74 1550.3945 51 51 1550.7277 31 31 1551.0577 15 15 1551.3929 8 8 1556.3672 5 5 1556.6771 1 1 1556.7189 9 9 1557.0479 12 12 1557.3895 11 11 1557.7194 8 8 1558.0568 5 5 1558.3721 1 1 1742.8096 93 93 1743.3136 161 161 1743.5380 1 1 1743.8168 163 163 1744.0530 1 1 1744.3164 114 114 1744.6816 1 1 1744.8179 65 65 1745.3168 30 30 1745.8210 14 14 1746.3204 3 3 1753.8062 6 6 1754.3030 13 13 1754.8069 15 15 1755.3019 10 10 1936.5820 8 8 1936.9070 17 17 1937.2373 29 29 1937.5758 32 32 1937.9131 30 30 1938.2438 21 21 1938.5796 13 13 1938.9167 8 8 1939.2480 4 4 1939.5623 2 2 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)