ACCESSION: MSBNK-BS-BS001104
RECORD_TITLE: 3-(Rha(1-2)Glu(1-2)Glu-28-Glu oleanolic acid (NMR); LC-ESI-QTOF; MS2; CE:61 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.06.03)
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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 61 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 11.3365
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8461-1505.06
AC$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$FOCUSED_ION: PRECURSOR_M/Z 1133.65
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-004i-0000102309-f6a169f9ba0e8cf0619d
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  455.3535 258 258
  456.3540 67 67
  599.3942 79 79
  617.4058 403 403
  618.4097 166 166
  761.4499 101 101
  779.4590 418 418
  780.4654 206 206
  925.5164 999 999
  926.5194 550 550
  927.5215 184 184
//