ACCESSION: MSBNK-BS-BS001148
RECORD_TITLE: 3-(Rha(1-2)Glu(1-2)Glu-28-Glu Hederagenin (NMR); LC-ESI-QTOF; MS
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.014
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$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0udj-0910010000-022a2c91a3cb43e84ed5
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  328.1763 12 12
  328.7156 10 10
  329.4948 10 10
  331.6997 11 11
  331.7599 11 11
  331.7776 10 10
  331.8806 11 11
  331.9247 10 10
  332.3550 12 12
  332.4045 10 10
  470.2542 13 13
  574.2834 213 213
  574.7856 129 129
  575.2838 56 56
  575.7884 19 19
  597.2821 50 50
  597.7871 34 34
  598.2877 14 14
  623.7438 16 16
  624.2386 10 10
  690.2953 75 75
  690.7969 55 55
  691.2988 28 28
  691.8000 13 13
  713.2956 20 20
  713.7971 13 13
  867.4385 23 23
  868.4465 12 12
  941.5069 83 83
  942.5107 43 43
  943.5149 16 16
  1007.4953 10 10
  1007.9891 11 11
  1103.5618 266 266
  1104.0624 31 31
  1104.5656 174 174
  1105.5686 62 62
  1106.5648 12 12
  1126.5736 76 76
  1127.0701 98 98
  1127.5690 64 64
  1128.0707 31 31
  1128.5748 13 13
  1139.5411 34 34
  1140.5391 20 20
  1141.5342 18 18
  1149.5692 999 999
  1150.0750 68 68
  1150.5718 660 660
  1151.0787 22 22
  1151.5748 250 250
  1152.5754 76 76
  1153.5778 18 18
  1160.5603 15 15
  1161.0634 17 17
  1161.5640 14 14
  1183.5658 15 15
  1184.0680 20 20
  1184.5656 15 15
  1185.0625 10 10
  1193.5898 11 11
  1217.5535 86 86
  1218.5575 58 58
  1221.4999 65 65
  1222.5005 39 39
  1223.4999 21 21
  1242.5793 57 57
  1243.0819 68 68
  1243.5819 58 58
  1244.0822 27 27
  1244.5769 16 16
  1285.5477 16 16
  1381.5903 108 108
  1382.5891 79 79
  1383.5941 36 36
  1384.5907 14 14
  1403.5522 10 10
//