MassBank Record: BS001212



 3-Rha(1-2)Ara(1-2)GluA-22-DDMP Soyasaponenol B (NMR); LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001212
RECORD_TITLE: 3-Rha(1-2)Ara(1-2)GluA-22-DDMP Soyasaponenol B (NMR); LC-ESI-QTOF; MS
DATE: 2017.12.01 (2015.04.22)
AUTHORS: , Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA 4.0 International

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 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)