ACCESSION: MSBNK-BS-BS001149
RECORD_TITLE: 3-(Rha(1-2)Glu(1-2)Glu-28-Glu Hederagenin (NMR); LC-ESI-QTOF; MS; CE:10 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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015
AC$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$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0udj-0910020000-68d1b6522b1ee475a1fd
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  174.9570 7 7
  470.2520 12 12
  556.0020 124 124
  557.0028 18 18
  574.2829 243 243
  574.7839 147 147
  575.2854 59 59
  575.7866 20 20
  597.2851 55 55
  597.7861 35 35
  598.2874 16 16
  623.7414 11 11
  690.2931 60 60
  690.7946 44 44
  691.2974 18 18
  713.2969 18 18
  713.7982 14 14
  867.4368 24 24
  941.5099 71 71
  942.5145 38 38
  943.5175 9 9
  987.4742 12 12
  1007.9954 12 12
  1103.5625 243 243
  1104.0667 28 28
  1104.5654 154 154
  1105.5693 54 54
  1106.5719 15 15
  1126.5686 87 87
  1127.0698 106 106
  1127.5696 72 72
  1128.0737 37 37
  1128.5709 12 12
  1139.5382 32 32
  1140.5421 19 19
  1141.5287 17 17
  1149.5687 999 999
  1150.0719 78 78
  1150.5715 652 652
  1151.0742 26 26
  1151.5730 246 246
  1152.5750 68 68
  1153.5626 12 12
  1160.5599 15 15
  1161.0591 17 17
  1183.5604 20 20
  1184.0677 21 21
  1184.5667 11 11
  1217.5552 81 81
  1218.5566 49 49
  1219.5546 23 23
  1221.4967 64 64
  1222.4968 46 46
  1223.5007 23 23
  1242.5758 56 56
  1243.0792 71 71
  1243.5798 51 51
  1244.0831 29 29
  1285.5411 12 12
  1381.5872 86 86
  1382.5911 67 67
  1383.5959 27 27
//