MassBank Record: BS001209



 3-(Glu(1-3)Glu)-28-(Rha(4-O-acetyl)(1-2)Ara) Zanhic acid (NMR); LC-ESI-QTOF; MS; CE:10 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001209
RECORD_TITLE: 3-(Glu(1-3)Glu)-28-(Rha(4-O-acetyl)(1-2)Ara) Zanhic acid (NMR); LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (2015.02.06)
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: COLLISION_ENERGY 10 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.02 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$CHROMATOGRAPHY: RETENTION_TIME 805.8 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-03di-0910041000-8ad6c0286f3b8f0ec6d8 PK$NUM_PEAK: 102 PK$PEAK: m/z int. rel.int. 247.0814 5 5 289.0923 22 22 319.1029 5 5 329.2328 4 4 420.2084 48 48 420.7097 22 22 421.2115 12 12 559.2587 36 36 559.7605 22 22 560.2615 5 5 580.2656 650 650 580.7668 397 397 581.2674 166 166 581.7685 47 47 582.2709 13 13 591.2555 10 10 591.7558 3 3 603.2675 128 128 603.7689 83 83 604.2701 35 35 604.7706 10 10 614.2580 52 52 614.7599 32 32 615.2612 14 14 615.7523 1 1 622.2405 11 11 622.7413 7 7 629.7219 15 15 630.2245 13 13 630.7276 2 2 637.2585 8 8 637.7616 2 2 841.4220 23 23 842.4250 13 13 1161.3593 1 1 1161.3947 1 1 1161.5338 999 999 1162.0378 464 464 1162.5372 716 716 1163.0396 172 172 1163.5385 236 236 1164.0438 26 26 1164.5406 57 57 1165.5438 9 9 1183.5424 8 8 1184.0492 9 9 1184.5413 8 8 1185.0461 3 3 1187.9890 10 10 1188.4852 12 12 1188.9904 5 5 1195.5293 39 39 1196.0283 48 48 1196.5298 33 33 1197.0302 16 16 1197.5314 5 5 1203.5027 5 5 1204.0143 8 8 1211.4984 19 19 1211.9966 19 19 1212.4996 15 15 1212.9984 7 7 1213.4916 1 1 1220.5010 22 22 1221.0033 28 28 1221.5063 24 24 1222.0040 15 15 1222.5045 7 7 1229.5176 54 54 1230.0229 4 4 1230.5198 37 37 1231.5188 19 19 1231.9929 6 6 1232.4940 8 8 1232.9866 1 1 1260.4467 9 9 1261.4556 15 15 1262.4553 8 8 1279.4646 5 5 1549.0499 8 8 1549.3834 21 21 1549.7196 27 27 1550.0520 24 24 1550.3898 18 18 1550.7258 10 10 1551.0424 1 1 1551.3975 1 1 1556.7128 4 4 1557.0448 4 4 1557.3832 2 2 1742.8002 39 39 1743.3046 73 73 1743.8080 74 74 1744.3077 51 51 1744.8101 29 29 1745.3068 13 13 1753.7819 3 3 1754.2898 9 9 1754.7896 11 11 1755.2936 6 6 1937.5725 4 4 1937.8846 3 3 //

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