ACCESSION: MSBNK-BS-BS001161
RECORD_TITLE: 3-(3'-O-Malonyl)Glu(1-4)Glu-28-Glu Bayogenin (NMR); LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.12.18)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 3-(3'-O-Malonyl)Glu(1-4)Glu-28-Glu Bayogenin (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₅₁H₈₀O₂₃
CH$EXACT_MASS: 1060.5090
CH$SMILES: [C@H]1([C@@H]([C@@](C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)=O)[H])C)C)C)(C)CO)O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O)OC(=O)CC(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)CO)O
CH$IUPAC: InChI=1S/C51H80O23/c1-46(2)11-13-51(45(67)74-43-37(65)35(63)33(61)26(19-53)69-43)14-12-49(5)22(23(51)16-46)7-8-29-47(3)17-24(56)41(48(4,21-55)28(47)9-10-50(29,49)6)73-44-38(66)40(71-31(59)15-30(57)58)39(27(20-54)70-44)72-42-36(64)34(62)32(60)25(18-52)68-42/h7,23-29,32-44,52-56,60-66H,8-21H2,1-6H3,(H,57,58)/t23-,24-,25+,26+,27+,28?,29?,32+,33+,34-,35-,36+,37+,38+,39+,40+,41-,42-,43-,44-,47-,48-,49+,50+,51-/m0/s1
CH$LINK: INCHIKEY RHZZPKBPURDXHT-PDXZTVMWSA-N
CH$LINK: PUBCHEM CID:134763813

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$MASS_SPECTROMETRY: PEAK_WIDTH 0.016
AC$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 726 sec

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

PK$SPLASH: splash10-0bt9-9100012010-66685fa696acca48be0f
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  116.9289 17 17
  242.1762 19 19
  503.2465 11 11
  509.2497 23 23
  556.0020 228 228
  557.0054 21 21
  645.3127 57 57
  645.8139 37 37
  646.3149 15 15
  651.1345 30 30
  681.1456 242 242
  682.1488 88 88
  811.4471 80 80
  812.4491 37 37
  853.4552 148 148
  854.4620 68 68
  855.4448 19 19
  973.4970 11 11
  1015.5087 77 77
  1016.5107 40 40
  1059.4994 999 999
  1060.0023 49 49
  1060.5022 595 595
  1061.5055 206 206
  1062.5037 54 54
  1067.5336 33 33
  1073.4764 22 22
  1103.5526 12 12
  1127.4839 123 123
  1128.4863 74 74
  1159.4219 48 48
  1160.4221 27 27
//