ACCESSION: MSBNK-BS-BS001195
RECORD_TITLE: 3-GlcA-22-(Glc(1-4)DDMP Soyasapogenol B (NMR); LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2015.02.24)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 3-GlcA-22-(Glc(1-4)DDMP Soyasapogenol B (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₄₈H₇₄O₁₇
CH$EXACT_MASS: 922.4926
CH$SMILES: C1[C@@H]([C@](C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)([C@@H](CC(C5)(C)C)O[C@H]6OC(=C(C(C6)=O)O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O)O)O)CO)C)C)[H])C)C)C)(C)CO)O[C@@H]8O[C@@H]([C@H]([C@@H]([C@H]8O)O)O)C(=O)O
CH$IUPAC: InChI=1S/C48H74O17/c1-22-38(64-41-36(56)33(53)32(52)26(20-49)61-41)25(51)17-31(60-22)62-30-19-43(2,3)18-24-23-9-10-28-45(5)13-12-29(63-42-37(57)34(54)35(55)39(65-42)40(58)59)46(6,21-50)27(45)11-14-48(28,8)47(23,7)16-15-44(24,30)4/h9,24,26-37,39,41-42,49-50,52-57H,10-21H2,1-8H3,(H,58,59)/t24-,26+,27?,28?,29-,30+,31+,32+,33-,34-,35-,36+,37+,39-,41-,42+,44+,45-,46+,47+,48+/m0/s1
CH$LINK: INCHIKEY YJDAFFBQORMFHS-JGXZJSHWSA-N
CH$LINK: PUBCHEM CID:134781419

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$MASS_SPECTROMETRY: PEAK_WIDTH 0.019
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-2250
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 1024.2 sec

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

PK$SPLASH: splash10-00di-0001000009-35abb3c5a88eeb5b1c41
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  921.4886 999 999
  921.9919 277 277
  922.4916 589 589
  922.9933 69 69
  923.4939 172 172
  924.4948 41 41
  949.3725 16 16
  955.4819 22 22
  955.9839 22 22
  956.4849 14 14
  989.4747 48 48
  990.4761 28 28
  991.4722 11 11
  1021.4109 26 26
  1022.4142 18 18
  1023.4175 10 10
  1039.4233 32 32
  1040.4243 22 22
  1057.4594 10 10
  1382.7340 48 48
  1383.2369 73 73
  1383.7383 64 64
  1384.2402 40 40
  1384.7428 19 19
  1394.2292 14 14
  1394.7266 12 12
  1433.2029 13 13
  1433.7014 12 12
  1843.9773 46 46
  1844.4799 12 12
  1844.9813 58 58
  1845.4902 11 11
  1845.9799 32 32
  1846.9810 11 11
//