ACCESSION: MSBNK-BS-BS001193
RECORD_TITLE: 3-GlcA-28-Glc oleanolic acid (NMR); LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2015.02.24)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 3-GlcA-28-Glc oleanolic acid (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₄₂H₆₆O₁₄
CH$EXACT_MASS: 794.4453
CH$SMILES: C1[C@@H](C(C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)=O)[H])C)C)C)(C)C)O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O)O)O)C(=O)O
CH$IUPAC: InChI=1S/C42H66O14/c1-37(2)14-16-42(36(52)56-34-30(48)27(45)26(44)22(19-43)53-34)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-31(49)28(46)29(47)32(55-35)33(50)51/h8,21-32,34-35,43-49H,9-19H2,1-7H3,(H,50,51)/t21-,22+,23?,24?,25-,26+,27-,28-,29-,30+,31+,32-,34-,35+,39-,40+,41+,42-/m0/s1
CH$LINK: INCHIKEY YOSRLTNUOCHBEA-XFBOPQPKSA-N
CH$LINK: PUBCHEM CID:134782085

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$MASS_SPECTROMETRY: PEAK_WIDTH 0.019
AC$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 945 sec

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

PK$SPLASH: splash10-0006-0100000910-b295feed0fa25b7e29c2
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  562.2712 13 13
  712.4136 11 11
  793.4412 999 999
  793.9435 331 331
  794.4438 482 482
  794.9459 66 66
  795.4459 115 115
  796.4476 24 24
  827.4352 27 27
  827.9373 28 28
  828.4377 16 16
  843.4044 21 21
  843.9050 21 21
  844.4067 15 15
  861.4265 56 56
  862.4279 28 28
  863.4134 11 11
  893.3624 33 33
  894.3680 20 20
  895.3680 11 11
  911.3735 23 23
  912.3768 14 14
  929.4124 12 12
  933.3538 11 11
  938.4897 11 11
  938.9926 10 10
  939.4957 10 10
  1190.6631 68 68
  1191.1649 94 94
  1191.6665 69 69
  1192.1680 39 39
  1192.6698 15 15
  1201.6526 10 10
  1202.1573 14 14
  1202.6577 11 11
  1241.1249 13 13
  1241.6273 10 10
  1587.8868 21 21
  1588.3834 21 21
  1588.8895 27 27
  1589.3844 15 15
  1589.8898 13 13
//