ACCESSION: MSBNK-BS-BS001212
RECORD_TITLE: 3-Rha(1-2)Ara(1-2)GluA-22-DDMP Soyasaponenol B (NMR); LC-ESI-QTOF; MS
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.018
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$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-000i-9000010000-c5d33d4240999140b24d
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  1037.5330 999 999
  1038.3927 1 1
  1038.5359 619 619
  1039.5371 235 235
  1040.5394 64 64
  1053.5264 26 26
  1054.5302 17 17
  1067.5420 32 32
  1068.5471 19 19
  1071.5410 11 11
  1073.5121 22 22
  1083.5350 60 60
  1084.5414 36 36
  1105.5195 61 61
  1106.5206 39 39
  1155.4595 23 23
  1156.4659 3 3
  1167.4901 25 25
  1168.4908 3 3
  1556.8044 22 22
  1557.3051 42 42
  1557.8082 37 37
  1558.3059 28 28
  1558.8131 14 14
  1559.3137 5 5
  1571.8074 18 18
  1572.3126 35 35
  1572.8093 35 35
  1573.3180 23 23
  1573.8175 12 12
  1574.3069 7 7
  1587.3242 10 10
  1587.8230 9 9
  1588.3151 6 6
  2076.0720 25 25
  2076.5911 8 8
  2077.0896 34 34
  2077.5796 6 6
  2078.0835 21 21
  2106.6006 1 1
  2107.0950 15 15
  2107.5542 1 1
//