ACCESSION: MSBNK-BS-BS001150
RECORD_TITLE: 3-Glu(1,3)Glu-28-Glu Bayogenin (NMR); LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2014.12.12)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 3-Glu(1,3)Glu-28-Glu Bayogenin (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₄₈H₇₈O₂₀
CH$EXACT_MASS: 974.5086
CH$SMILES: [C@H]1([C@@H]([C@@](C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)=O)[H])C)C)C)(C)CO)O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O)O[C@@H]8O[C@@H]([C@H]([C@@H]([C@H]8O)O)O)CO)O)CO)O
CH$IUPAC: InChI=1S/C48H78O20/c1-43(2)11-13-48(42(62)68-40-35(60)33(58)30(55)25(18-50)64-40)14-12-46(5)21(22(48)15-43)7-8-28-44(3)16-23(53)38(45(4,20-52)27(44)9-10-47(28,46)6)67-41-36(61)37(31(56)26(19-51)65-41)66-39-34(59)32(57)29(54)24(17-49)63-39/h7,22-41,49-61H,8-20H2,1-6H3/t22-,23-,24+,25+,26+,27?,28?,29+,30+,31+,32-,33-,34+,35+,36+,37-,38-,39-,40-,41-,44-,45-,46+,47+,48-/m0/s1
CH$LINK: INCHIKEY MWAZVBLWMOGSFL-IRLZNWNJSA-N
CH$LINK: PUBCHEM CID:134751054

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 0.014
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 743.4 sec

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

PK$SPLASH: splash10-00di-9000200007-91ba309047de3411bf7f
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  509.2493 13 13
  811.4465 85 85
  812.4495 33 33
  813.4542 13 13
  892.4681 18 18
  892.9758 19 19
  893.4801 12 12
  973.5031 590 590
  974.0048 291 291
  974.5061 406 406
  975.0071 77 77
  975.5095 100 100
  976.0072 10 10
  976.5065 21 21
  979.4867 14 14
  979.9867 13 13
  991.4889 12 12
  991.9897 14 14
  996.5053 153 153
  997.0073 177 177
  997.5082 102 102
  998.0079 49 49
  998.5058 19 19
  1007.4994 14 14
  1007.9928 18 18
  1008.4960 12 12
  1009.4794 24 24
  1010.4803 15 15
  1011.4785 11 11
  1015.5103 10 10
  1016.5079 20 20
  1017.0065 11 11
  1017.5080 11 11
  1019.5077 999 999
  1020.5103 551 551
  1021.5131 228 228
  1022.5135 61 61
  1023.5095 14 14
  1030.4999 34 34
  1030.9999 30 30
  1031.5049 21 21
  1032.0054 11 11
  1032.4780 22 22
  1032.9701 26 26
  1033.4753 17 17
  1063.5282 16 16
  1087.4926 112 112
  1088.4934 64 64
  1089.5017 25 25
  1091.4352 110 110
  1092.4392 72 72
  1093.4398 30 30
  1117.5377 13 13
  1149.4590 17 17
  1155.4790 15 15
  1159.4221 11 11
  1163.5455 38 38
  1164.5568 22 22
  1460.7578 106 106
  1461.2587 160 160
  1461.7612 139 139
  1462.2623 91 91
  1462.7664 46 46
  1463.2579 16 16
  1467.2404 13 13
  1467.7411 11 11
  1484.2532 10 10
  1494.7416 21 21
  1495.2506 32 32
  1495.7426 21 21
  1496.2477 13 13
//