ACCESSION: MSBNK-BS-BS001145
RECORD_TITLE: 3-Glu-28-Glu-Bayogenin (NMR); LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.014
AC$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$SPLASH: splash10-0a4i-0000000091-7ad535ab297a9513965d
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  112.9852 8 8
  116.9277 8 8
  174.9560 8 8
  242.9419 4 4
  297.0762 16 16
  556.0020 107 107
  557.0048 13 13
  649.3952 36 36
  650.3982 14 14
  666.0149 8 8
  730.4244 6 6
  730.9248 3 3
  753.4261 5 5
  753.9283 6 6
  811.4488 42 42
  811.9494 23 23
  812.4522 18 18
  812.9540 2 2
  818.4372 6 6
  818.9388 3 3
  819.4407 2 2
  825.4259 15 15
  826.4249 5 5
  834.4504 33 33
  834.9536 31 31
  835.4537 18 18
  835.9583 5 5
  847.4216 28 28
  848.4246 13 13
  849.4243 12 12
  857.4537 999 999
  857.9538 7 7
  858.4567 497 497
  859.4581 156 156
  860.4617 36 36
  861.4642 3 3
  874.4374 13 13
  899.4488 3 3
  901.4746 8 8
  925.4384 104 104
  926.4410 52 52
  927.4443 18 18
  929.3818 56 56
  930.3851 34 34
  931.3882 14 14
  940.4590 3 3
  956.3677 3 3
  958.4731 2 2
  985.4639 7 7
  987.4039 8 8
  987.4734 11 11
  993.4198 15 15
  994.4227 2 2
  1015.5118 3 3
  1059.5000 23 23
  1060.5000 14 14
  1061.4991 3 3
  1109.5237 3 3
  1110.5287 3 3
  1217.6736 13 13
  1218.1738 15 15
  1218.6760 12 12
  1219.1827 3 3
  1241.1747 3 3
//