ACCESSION: MSBNK-BS-BS001152
RECORD_TITLE: 3-Glu(1,3)Glu-28-Glu Bayogenin (NMR); LC-ESI-QTOF; MS2; CE:56 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$MASS_SPECTROMETRY: COLLISION_ENERGY 56 eV
AC$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$FOCUSED_ION: PRECURSOR_M/Z 1019.502
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-03di-0000303090-2f83690de3045b14107a
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  101.0242 19 19
  102.0255 1 1
  113.0247 27 27
  119.0353 16 16
  143.0328 2 2
  149.0391 1 1
  149.0459 2 2
  161.0458 9 9
  179.0558 13 13
  323.0916 1 1
  437.3056 5 5
  439.3215 43 43
  440.3241 14 14
  455.3162 14 14
  456.3210 2 2
  467.3168 9 9
  469.3339 8 8
  485.3320 5 5
  487.3431 405 405
  488.3459 116 116
  489.3384 5 5
  489.3524 10 10
  529.3569 5 5
  530.3564 1 1
  631.3840 117 117
  632.3868 42 42
  633.3918 7 7
  649.3957 306 306
  650.3980 113 113
  651.4031 21 21
  663.3956 2 2
  664.4087 2 2
  691.4042 9 9
  793.4278 7 7
  794.4543 2 2
  811.3736 3 3
  811.4490 999 999
  811.6279 2 2
  812.4523 456 456
  813.4542 116 116
  814.4609 15 15
  853.4583 27 27
  854.4625 12 12
  855.4822 2 2
//