ACCESSION: MSBNK-BS-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 (Created 2015.02.06)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

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$LINK: INCHIKEY BFDLDIKIPJXHON-QLFUKLNHSA-N
CH$LINK: PUBCHEM CID:134720718

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
//