ACCESSION: MSBNK-BS-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 (Created 2015.04.22)
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$MASS_SPECTROMETRY: IONIZATION ESI
AC$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
//