ACCESSION: MSBNK-BS-BS001146
RECORD_TITLE: 3-Glu-28-Glu-Bayogenin (NMR); LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2014.12.10)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 3-Glu-28-Glu-Bayogenin (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₄₂H₆₈O₁₅
CH$EXACT_MASS: 812.4558
CH$SMILES: [C@H]1([C@@H]([C@@](C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)=O)[H])C)C)C)(C)CO)O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O)O)O)CO)O
CH$IUPAC: InChI=1S/C42H68O15/c1-37(2)11-13-42(36(53)57-35-32(52)30(50)28(48)24(18-44)55-35)14-12-40(5)20(21(42)15-37)7-8-26-38(3)16-22(46)33(39(4,19-45)25(38)9-10-41(26,40)6)56-34-31(51)29(49)27(47)23(17-43)54-34/h7,21-35,43-52H,8-19H2,1-6H3/t21-,22-,23+,24+,25?,26?,27+,28+,29-,30-,31+,32+,33-,34-,35-,38-,39-,40+,41+,42-/m0/s1
CH$LINK: INCHIKEY ZUILGDNVKPMVIA-YRTOFAGUSA-N
CH$LINK: PUBCHEM CID:134785551

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 0.013
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 763.2 sec

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

PK$SPLASH: splash10-0a4i-0000000091-e40fef6a42d986786e1f
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  297.0770 18 18
  649.3970 40 40
  650.3994 18 18
  811.4504 36 36
  811.9542 23 23
  812.4531 23 23
  825.4238 15 15
  834.4526 30 30
  834.9539 26 26
  835.4539 14 14
  847.4254 29 29
  848.4248 15 15
  849.4235 14 14
  857.4556 999 999
  858.4584 489 489
  859.4595 155 155
  860.4632 39 39
  874.4443 14 14
  901.4791 12 12
  925.4394 111 111
  926.4410 54 54
  927.4470 19 19
  929.3811 49 49
  930.3855 29 29
  931.3864 12 12
  993.4310 14 14
  1109.5293 11 11
  1218.1863 14 14
//