ACCESSION: MSBNK-BS-BS001151
RECORD_TITLE: 3-Glu(1,3)Glu-28-Glu Bayogenin (NMR); LC-ESI-QTOF; MS2; CE:55 eV; [M-H]-
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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV
AC$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 743.4 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 973.499
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-03dr-0000505090-8fd470ba5051047633f8
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  101.0248 21 21
  113.0246 37 37
  119.0348 21 21
  179.0557 18 18
  439.3226 69 69
  440.3164 11 11
  455.3163 10 10
  487.3423 635 635
  488.3432 167 167
  488.3559 22 22
  631.3853 181 181
  632.3887 40 40
  649.3946 492 492
  650.3997 183 183
  651.4001 46 46
  811.4481 999 999
  812.3892 7 7
  812.4528 455 455
  813.4537 116 116
  814.4545 12 12
  853.4450 12 12
//