MassBank Record: MSBNK-BS-BS001124
ACCESSION: MSBNK-BS-BS001124
RECORD_TITLE: 3-Glu(1-2)GluA Soyasapogenol B (NMR); LC-ESI-QTOF; MS
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$NAME: 3-Glu(1-2)GluA Soyasapogenol B (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C42H68O14
CH$EXACT_MASS: 796.4609
CH$SMILES: C1[C@@H]([C@@](C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)([C@@H](CC(C5)(C)C)O)C)[H])C)C)C)(CO)C)O[C@@H]6O[C@@H]([C@H]([C@@H]([C@H]6O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O)O)O)CO)O)O)C(O)=O
CH$IUPAC: InChI=1S/C42H68O14/c1-37(2)16-21-20-8-9-24-39(4)12-11-26(40(5,19-44)23(39)10-13-42(24,7)41(20,6)15-14-38(21,3)25(45)17-37)54-36-33(30(49)29(48)32(55-36)34(51)52)56-35-31(50)28(47)27(46)22(18-43)53-35/h8,21-33,35-36,43-50H,9-19H2,1-7H3,(H,51,52)/t21-,22+,23?,24?,25+,26-,27+,28-,29-,30-,31+,32-,33+,35-,36+,38+,39-,40+,41+,42+/m0/s1
CH$LINK: INCHIKEY
OKIHRVKXRCAJFQ-OFOMSTTESA-N
CH$LINK: PUBCHEM
CID:134755457
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8453-1505.06
AC$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$CHROMATOGRAPHY: RETENTION_TIME 1078.2 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0002-0000000900-d60c400a1ab8e59febbe
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
128.0099 71 71
279.0103 22 22
556.0022 24 24
795.4557 999 999
796.4584 460 460
797.4611 131 131
798.4623 30 30
863.4438 57 57
864.4470 31 31
913.3949 17 17
946.4542 22 22
//
system version 2.2.8-SNAPSHOT