ACCESSION: MSBNK-BS-BS001102
RECORD_TITLE: 3-(Rha(1-2)Glu(1-2)Glu-28-Glu oleanolic acid (NMR); LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.11.14)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 3-(Rha(1-2)Glu(1-2)Glu-28-Glu oleanolic acid (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₅₄H₈₈O₂₂
CH$EXACT_MASS: 1088.5767
CH$SMILES: C1[C@@H](C(C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)=O)[H])C)C)C)(C)C)O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O[C@@H]8O[C@@H]([C@H]([C@@H]([C@H]8O[C@@H]9O[C@H]([C@@H]([C@H]([C@H]9O)O)O)C)O)O)CO)O)O)CO
CH$IUPAC: InChI=1S/C54H88O22/c1-23-32(58)36(62)40(66)44(69-23)74-43-39(65)35(61)28(22-57)72-47(43)75-42-38(64)34(60)27(21-56)71-46(42)73-31-12-13-51(6)29(50(31,4)5)11-14-53(8)30(51)10-9-24-25-19-49(2,3)15-17-54(25,18-16-52(24,53)7)48(68)76-45-41(67)37(63)33(59)26(20-55)70-45/h9,23,25-47,55-67H,10-22H2,1-8H3/t23-,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-/m0/s1
CH$LINK: INCHIKEY NQRGKZPCORAPOM-LRUKXMSVSA-N
CH$LINK: PUBCHEM CID:134753314

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$MASS_SPECTROMETRY: PEAK_WIDTH 0.016
AC$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 861.6 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-001i-2900020002-aa46338024445045feef
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  112.9835 7 7
  116.9278 15 15
  128.0096 22 22
  174.9561 13 13
  462.2552 7 7
  556.0020 76 76
  566.2837 214 214
  566.7852 127 127
  567.2864 53 53
  589.2879 58 58
  589.7869 36 36
  765.4396 10 10
  865.4220 70 70
  866.4189 34 34
  867.4205 9 9
  925.5112 87 87
  926.5169 53 53
  927.5071 20 20
  928.4918 10 10
  955.4868 205 205
  955.9876 11 11
  956.4894 112 112
  957.4942 42 42
  971.4816 13 13
  973.4965 101 101
  974.5004 50 50
  998.4884 9 9
  998.9915 20 20
  1021.5281 26 26
  1022.0301 29 29
  1030.5277 9 9
  1031.0286 19 19
  1044.5293 44 44
  1045.0304 48 48
  1045.5420 18 18
  1087.5638 231 231
  1088.5664 140 140
  1089.5710 52 52
  1110.5728 45 45
  1111.0750 55 55
  1111.5731 38 38
  1112.0773 9 9
  1123.5435 42 42
  1124.5411 15 15
  1125.5370 25 25
  1133.5715 999 999
  1134.0723 50 50
  1134.5730 624 624
  1135.0688 9 9
  1135.5759 252 252
  1136.5762 69 69
  1137.5793 12 12
//