ACCESSION: MSBNK-BS-BS001115
RECORD_TITLE: 3-(Glucosyl(1-2) glucuronyl)-22-DDMP Soyasapogenol B (NMR); LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.06.03)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 3-(Glucosyl(1-2) glucuronyl)-22-DDMP Soyasapogenol B (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₄₈H₇₄O₁₇
CH$EXACT_MASS: 922.4926
CH$SMILES: C1[C@@H]([C@@](C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)([C@@H](CC(C5)(C)C)O[C@H]6OC(=C(C(C6)=O)O)C)C)[H])C)C)C)(CO)C)O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O[C@@H]8O[C@@H]([C@H]([C@@H]([C@H]8O)O)O)CO)O)O)C(O)=O
CH$IUPAC: InChI=1S/C48H74O17/c1-22-32(52)25(51)17-31(60-22)62-30-19-43(2,3)18-24-23-9-10-28-45(5)13-12-29(46(6,21-50)27(45)11-14-48(28,8)47(23,7)16-15-44(24,30)4)63-42-39(36(56)35(55)38(64-42)40(58)59)65-41-37(57)34(54)33(53)26(20-49)61-41/h9,24,26-31,33-39,41-42,49-50,52-57H,10-21H2,1-8H3,(H,58,59)/t24-,26+,27?,28?,29-,30+,31+,33+,34-,35-,36-,37+,38-,39+,41-,42+,44+,45-,46+,47+,48+/m0/s1
CH$LINK: INCHIKEY OJLGASCOGOIOJR-OASJHIPRSA-N
CH$LINK: PUBCHEM CID:134755353

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$MASS_SPECTROMETRY: PEAK_WIDTH 0.014
AC$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 1198.2 sec

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

PK$SPLASH: splash10-00di-0000000009-6ad747e9cd66b13e9b07
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  128.0103 56 56
  279.0099 22 22
  430.0089 13 13
  446.2233 16 16
  446.7254 10 10
  454.2206 20 20
  454.7235 11 11
  556.0021 41 41
  793.4373 22 22
  794.4402 12 12
  795.4547 26 26
  796.4556 13 13
  823.4506 11 11
  893.4528 40 40
  894.4561 21 21
  895.4592 11 11
  909.4534 11 11
  911.4659 16 16
  912.4679 11 11
  915.4640 11 11
  915.9719 12 12
  921.4874 999 999
  922.4904 552 552
  923.4926 187 187
  924.4940 51 51
  925.4874 23 23
  926.4818 12 12
  937.4804 40 40
  938.4834 23 23
  939.4853 12 12
  955.4889 24 24
  956.4946 14 14
  957.4598 14 14
  973.4946 15 15
  989.4729 58 58
  990.4759 34 34
  991.4710 15 15
  994.5027 19 19
  995.4990 10 10
  1021.4063 12 12
  1039.4215 28 28
  1040.4222 19 19
  1041.4329 11 11
  1050.4999 14 14
  1051.4508 12 12
  1057.4628 16 16
  1058.4670 10 10
  1067.5359 12 12
  1072.4873 31 31
  1073.4893 20 20
  1074.4897 10 10
  1140.4786 12 12
  1223.4832 10 10
  1383.2264 10 10
  1383.7310 11 11
//