ACCESSION: MSBNK-BS-BS001138
RECORD_TITLE: 3-Glu-(1-2)Ara-28-Glu Hederagenin (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$NAME: 3-Glu-(1-2)Ara-28-Glu Hederagenin (NMR)
CH$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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.032
AC$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$FOCUSED_ION: PRECURSOR_M/Z 973.498
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-014i-0000002900-004a29237eb93da7399f
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  101.024 18 18
  113.024 12 12
  119.035 12 12
  131.035 3 3
  149.046 2 2
  161.046 6 6
  179.054 1 1
  423.325 19 19
  424.331 5 5
  439.321 5 5
  453.332 1 1
  469.329 3 3
  471.347 90 90
  472.352 28 28
  473.353 1 1
  485.359 7 7
  486.371 1 1
  525.358 11 11
  526.357 1 1
  567.376 1 1
  585.378 76 76
  586.352 1 1
  586.384 27 27
  587.381 1 1
  603.390 270 270
  603.480 1 1
  604.392 96 96
  605.395 15 15
  617.403 3 3
  645.401 11 11
  646.412 1 1
  765.353 3 3
  765.443 999 999
  766.446 440 440
  766.659 1 1
  767.448 105 105
  768.450 16 16
  780.465 1 1
  807.451 64 64
  808.453 26 26
  809.457 8 8
  837.451 1 1
//