ACCESSION: MSBNK-BS-BS001192
RECORD_TITLE: 3-GlcA-28-Glc-4-Epi Hederagenin (NMR); LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2015.02.24)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 3-GlcA-28-Glc-4-Epi Hederagenin (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₄₂H₆₆O₁₅
CH$EXACT_MASS: 810.4402
CH$SMILES: C1[C@@H]([C@@](C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)=O)[H])C)C)C)(CO)C)O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O)O)O)C(=O)O
CH$IUPAC: InChI=1S/C42H66O15/c1-37(2)13-15-42(36(53)57-34-30(49)27(46)26(45)22(18-43)54-34)16-14-40(5)20(21(42)17-37)7-8-24-38(3)11-10-25(39(4,19-44)23(38)9-12-41(24,40)6)55-35-31(50)28(47)29(48)32(56-35)33(51)52/h7,21-32,34-35,43-50H,8-19H2,1-6H3,(H,51,52)/t21-,22+,23?,24?,25-,26+,27-,28-,29-,30+,31+,32-,34-,35+,38-,39+,40+,41+,42-/m0/s1
CH$LINK: INCHIKEY RZQHWSDMLZHIRN-FDKLSIBUSA-N
CH$LINK: PUBCHEM CID:134765782

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$MASS_SPECTROMETRY: PEAK_WIDTH 0.018
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-2250
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 890.4 sec

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

PK$SPLASH: splash10-0a4i-0010000090-448bb94be6917a00aeac
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  728.4085 15 15
  728.9111 14 14
  809.4359 999 999
  809.9384 282 282
  810.4385 497 497
  810.9404 59 59
  811.4404 125 125
  812.4426 24 24
  843.4296 23 23
  843.9310 23 23
  859.3981 17 17
  859.8997 18 18
  860.3997 13 13
  877.4202 53 53
  878.4236 26 26
  879.4192 11 11
  909.3575 44 44
  910.3606 27 27
  911.3648 13 13
  927.3691 15 15
  945.4068 11 11
  1214.6560 63 63
  1215.1560 89 89
  1215.6581 66 66
  1216.1604 38 38
  1216.6626 16 16
  1225.6427 11 11
  1226.1488 16 16
  1226.6490 12 12
  1619.8761 18 18
  1620.3740 16 16
  1620.8782 24 24
  1621.3756 11 11
  1621.8799 10 10
//