ACCESSION: MSBNK-BS-BS001147
RECORD_TITLE: 3-(Rha(1-2)Glu(1-2)Glu-28-Glu Hederagenin (NMR); LC-ESI-QTOF; MS2; CE:61 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.12.10)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 3-(Rha(1-2)Glu(1-2)Glu-28-Glu Hederagenin (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₅₄H₈₈O₂₃
CH$EXACT_MASS: 1104.5716
CH$SMILES: C1[C@@H]([C@@](C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)=O)[H])C)C)C)(C)CO)O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O[C@@H]8O[C@@H]([C@H]([C@@H]([C@H]8O[C@@H]9O[C@H]([C@@H]([C@H]([C@H]9O)O)O)C)O)O)CO)O)O)CO
CH$IUPAC: InChI=1S/C54H88O23/c1-23-32(59)36(63)40(67)44(70-23)75-43-39(66)35(62)28(21-57)73-47(43)76-42-38(65)34(61)27(20-56)72-46(42)74-31-11-12-50(4)29(51(31,5)22-58)10-13-53(7)30(50)9-8-24-25-18-49(2,3)14-16-54(25,17-15-52(24,53)6)48(69)77-45-41(68)37(64)33(60)26(19-55)71-45/h8,23,25-47,55-68H,9-22H2,1-7H3/t23-,25-,26+,27+,28+,29?,30?,31-,32-,33+,34+,35+,36+,37-,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,50-,51-,52+,53+,54-/m0/s1
CH$LINK: INCHIKEY RJAYNHZZCRJAEA-BUZSGSMCSA-N
CH$LINK: PUBCHEM CID:134763947

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 61 eV
AC$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 769.8 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 1149.563
MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0006-0000304509-c1e2dcc6f2aa02c71670
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  101.0216 4 4
  101.0248 20 20
  113.0245 16 16
  119.0341 14 14
  119.0376 3 3
  131.0351 6 6
  143.0343 14 14
  161.0442 11 11
  163.0598 6 6
  181.2959 2 2
  205.0724 7 7
  247.0814 13 13
  248.0884 2 2
  272.8733 3 3
  276.1642 4 4
  276.2003 3 3
  276.3092 2 2
  276.4985 2 2
  282.7889 3 3
  307.1057 5 5
  439.3185 5 5
  471.3475 523 523
  472.3494 142 142
  473.3525 21 21
  476.3886 3 3
  485.3657 5 5
  525.3618 19 19
  615.3895 158 158
  616.3927 43 43
  617.3997 4 4
  633.4014 465 465
  634.4048 149 149
  635.4055 38 38
  675.4082 4 4
  777.4393 130 130
  778.4445 43 43
  795.4529 565 565
  796.4556 241 241
  797.4558 67 67
  798.4598 9 9
  837.4555 12 12
  941.4026 5 5
  941.5097 999 999
  941.7158 4 4
  942.5125 504 504
  943.5161 155 155
  944.5087 28 28
  983.5152 9 9
  984.5110 9 9
  1265.3430 3 3
  1483.8208 3 3
//