ACCESSION: MSBNK-BS-BS001120
RECORD_TITLE: 3-(Galactosyl(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$NAME: 3-(Galactosyl(1-2) glucuronyl)-22-DDMP Soyasapogenol B (NMR)
CH$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$LINK: INCHIKEY OJLGASCOGOIOJR-QRWYWMMOSA-N
CH$LINK: PUBCHEM CID:134755354

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 1189.2 sec

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

PK$SPLASH: splash10-00di-0000000009-b993d47436754f3c4c46
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  128.0103 44 44
  279.0096 17 17
  430.0090 10 10
  446.2243 15 15
  454.2219 15 15
  556.0021 35 35
  793.4368 23 23
  794.4420 13 13
  795.4512 24 24
  796.4576 13 13
  893.4551 32 32
  894.4559 19 19
  909.4458 10 10
  911.4611 14 14
  915.4683 13 13
  915.9681 12 12
  916.4757 12 12
  921.4875 999 999
  922.4910 554 554
  923.4928 190 190
  924.4949 51 51
  925.4882 21 21
  926.4828 14 14
  937.4819 41 41
  938.4835 26 26
  939.4872 13 13
  953.4725 11 11
  955.4887 25 25
  956.4941 15 15
  957.4629 14 14
  973.4955 15 15
  974.5014 11 11
  989.4734 56 56
  990.4778 33 33
  991.4769 15 15
  994.5000 22 22
  995.5038 15 15
  1021.4127 13 13
  1039.4203 25 25
  1040.4260 16 16
  1041.4286 12 12
  1050.5052 12 12
  1051.4415 13 13
  1057.4595 16 16
  1058.4670 12 12
  1067.5378 14 14
  1072.4843 30 30
  1073.4907 20 20
  1074.4872 9 9
  1140.4729 11 11
  1223.4818 10 10
//