ACCESSION: MSBNK-BS-BS001140
RECORD_TITLE: 3-Glu-(1-2)Ara-28-Glu Hederagenin (NMR); LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.06.24)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 3-Glu-(1-2)Ara-28-Glu Hederagenin (NMR)
CH$NAME: 3-Glu(1-2)Ara-28-Glu Hederagenin (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₄₈H₇₈O₁₇
CH$EXACT_MASS: 926.5239
CH$SMILES: C1[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]7OC[C@@H]([C@@H]([C@H]7C[C@@H]8O[C@@H]([C@H]([C@@H]([C@H]8O)O)O)CO)O)O
CH$IUPAC: InChI=1S/C48H78O17/c1-43(2)13-15-48(42(60)65-41-39(59)38(58)36(56)29(20-50)63-41)16-14-46(5)24(25(48)18-43)7-8-31-44(3)11-10-32(45(4,22-51)30(44)9-12-47(31,46)6)64-40-23(33(53)26(52)21-61-40)17-27-34(54)37(57)35(55)28(19-49)62-27/h7,23,25-41,49-59H,8-22H2,1-6H3/t23-,25+,26+,27+,28-,29-,30?,31?,32+,33-,34+,35-,36-,37-,38+,39-,40+,41+,44+,45+,46-,47-,48+/m1/s1
CH$LINK: INCHIKEY MFUIQYJWLPDASM-JVXCVNMSSA-N
CH$LINK: PUBCHEM CID:134749305

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 875.4 sec

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

PK$SPLASH: splash10-00fr-3320000009-4239bbf2ced7e8da6c4b
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  116.9276 44 44
  128.0102 546 546
  129.0105 13 13
  146.9610 18 18
  161.0249 45 45
  174.9565 30 30
  195.9976 23 23
  217.9794 13 13
  243.8790 31 31
  248.9721 12 12
  279.0089 307 307
  279.9493 41 41
  280.0103 23 23
  285.9673 24 24
  340.9838 11 11
  347.9372 39 39
  368.9778 29 29
  430.0090 139 139
  431.0085 11 11
  557.0060 47 47
  749.0326 21 21
  765.4460 53 53
  766.4475 15 15
  927.4960 162 162
  928.4995 84 84
  929.4977 11 11
  963.4733 23 23
  973.5020 999 999
  974.5048 525 525
  975.5068 167 167
  976.5115 42 42
  1041.4868 103 103
  1042.4908 49 49
  1045.4308 86 86
  1046.4362 46 46
  1056.5146 230 230
  1057.5176 139 139
  1058.5173 45 45
  1059.5319 21 21
  1124.5016 28 28
//