ACCESSION: MSBNK-BS-BS001211
RECORD_TITLE: 3-Rha(1-2)Ara(1-2)GluA-22-DDMP Soyasaponenol B (NMR); LC-ESI-QTOF; MS2; CE:76 eV; [M-H]-
DATE: 2017.12.01 (Created 2015.04.22)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 3-Rha(1-2)Ara(1-2)GluA-22-DDMP Soyasaponenol B (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₅₃H₈₂O₂₀
CH$EXACT_MASS: 1038.54
CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8OC9CC(=O)C(=C(O9)C)O)(C)C)C)C)C)C)C(=O)O)O)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C53H82O20/c1-23-34(57)27(55)18-33(67-23)69-32-20-48(3,4)19-26-25-10-11-30-50(6)14-13-31(51(7,22-54)29(50)12-15-53(30,9)52(25,8)17-16-49(26,32)5)70-47-43(39(62)38(61)41(71-47)44(64)65)73-46-42(36(59)28(56)21-66-46)72-45-40(63)37(60)35(58)24(2)68-45/h10,24,26,28-33,35-43,45-47,54,56-63H,11-22H2,1-9H3,(H,64,65)/t24-,26-,28-,29+,30+,31-,32+,33?,35-,36-,37+,38-,39-,40+,41-,42+,43+,45-,46-,47+,49+,50-,51+,52+,53+/m0/s1
CH$LINK: INCHIKEY VWKBHQGCNGULAZ-SKAPVUIPSA-N
CH$LINK: PUBCHEM CID:101643968

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 76 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.021
AC$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 1144.8 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 1037.533
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-000i-9710010001-4d41ea20d68cd5712f83
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  99.0083 193 193
  101.0239 68 68
  103.0394 25 25
  112.0157 26 26
  113.0244 531 531
  114.0263 11 11
  115.0395 84 84
  119.0352 18 18
  125.0239 215 215
  129.0191 10 10
  131.0343 254 254
  132.0408 14 14
  139.0029 54 54
  143.0348 206 206
  145.0515 22 22
  157.0142 104 104
  163.0597 110 110
  205.0709 250 250
  206.0767 7 7
  247.0794 36 36
  435.1103 12 12
  453.1173 7 7
  457.3645 31 31
  535.3787 26 26
  581.3862 9 9
  583.3989 296 296
  584.4012 107 107
  697.4268 79 79
  741.4198 119 119
  742.4167 13 13
  891.4796 15 15
  937.4868 20 20
  937.5154 135 135
  938.5114 65 65
  1037.5294 999 999
  1038.5321 600 600
  1039.5327 180 180
//