ACCESSION: MSBNK-BS-BS001199
RECORD_TITLE: 3-((3'-Malonyl)Xyl)-28-Glu Bayogenin (NMR); LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2014.11.13)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 3-((3'-Malonyl)Xyl)-28-Glu Bayogenin (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₄₄H₆₈O₁₇
CH$EXACT_MASS: 868.4457
CH$SMILES: [C@H]1([C@@H]([C@@](C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)=O)[H])C)C)C)(C)CO)O[C@@H]7OC[C@H]([C@@H]([C@H]7O)OC(=O)CC(=O)O)O)O
CH$IUPAC: InChI=1S/C44H68O17/c1-39(2)11-13-44(38(56)61-37-32(54)31(53)30(52)25(18-45)58-37)14-12-42(5)21(22(44)16-39)7-8-27-40(3)17-23(47)35(41(4,20-46)26(40)9-10-43(27,42)6)60-36-33(55)34(24(48)19-57-36)59-29(51)15-28(49)50/h7,22-27,30-37,45-48,52-55H,8-20H2,1-6H3,(H,49,50)/t22-,23-,24+,25+,26?,27?,30+,31-,32+,33+,34-,35-,36-,37-,40-,41-,42+,43+,44-/m0/s1
CH$LINK: INCHIKEY GCLVKIXOISSSOM-HUSOEYKKSA-N
CH$LINK: PUBCHEM CID:134731816

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 0.015
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 789.42 sec

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

PK$SPLASH: splash10-014i-1000000292-4a75b2b5a37d116221f3
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  558.2698 35 35
  558.7661 15 15
  666.0223 11 11
  711.2783 223 223
  712.2820 108 108
  713.2842 32 32
  733.2615 25 25
  734.2522 2 2
  795.3426 1 1
  795.4526 17 17
  826.4289 23 23
  867.3499 3 3
  867.4379 999 999
  867.5339 7 7
  867.9446 14 14
  868.4406 491 491
  868.9371 2 2
  869.1199 1 1
  869.4440 149 149
  870.4470 40 40
  890.4366 13 13
  933.3365 2 2
  933.4130 115 115
  934.4089 61 61
  934.4757 9 9
  934.9730 14 14
  935.4100 2 2
  957.5063 63 63
  958.5067 28 28
  969.4669 36 36
  970.4697 20 20
  971.4760 12 12
  987.4308 1 1
  987.4819 17 17
  988.4794 12 12
  995.3810 24 24
  996.3796 2 2
  1001.3547 3 3
  1001.3995 27 27
  1002.3956 4 4
  1003.5104 141 141
  1004.5128 82 82
  1005.5150 28 28
  1011.3525 23 23
  1012.3499 1 1
  1071.4874 27 27
  1072.4979 9 9
  1149.5614 14 14
  1150.5623 16 16
  1367.6104 34 34
  1368.6144 26 26
//