ACCESSION: MSBNK-BS-BS003867
RECORD_TITLE: 3-Ara-GlcUA Soyasapogenol B; LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.08.13)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 3-Ara-GlcUA Soyasapogenol B
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₄₁H₆₆O₁₃
CH$EXACT_MASS: 766.4503
CH$SMILES: C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(C[C@H]5O)(C)C)C)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@@H]7[C@@H]([C@H]([C@H](CO7)O)O)O
CH$IUPAC: InChI=1S/C41H66O13/c1-36(2)16-21-20-8-9-24-38(4)12-11-26(39(5,19-42)23(38)10-13-41(24,7)40(20,6)15-14-37(21,3)25(44)17-36)52-35-32(29(47)28(46)31(53-35)33(49)50)54-34-30(48)27(45)22(43)18-51-34/h8,21-32,34-35,42-48H,9-19H2,1-7H3,(H,49,50)/t21?,22-,23+,24?,25+,26-,27-,28-,29-,30+,31-,32+,34+,35+,37+,38-,39+,40+,41+/m0/s1
CH$LINK: INCHIKEY LASVNNIDKPXXMG-JOBDLQHVSA-N
CH$LINK: PUBCHEM CID:10485315

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$MASS_SPECTROMETRY: PEAK_WIDTH 0.016
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1500
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 1074.6 sec

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

PK$SPLASH: splash10-014i-0000000910-988a7f35e360a9675440
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  112.9852 17 17
  116.9276 12 12
  128.0094 17 17
  146.9601 6 6
  174.9551 23 23
  304.9135 17 17
  473.3208 3 3
  487.3396 13 13
  531.3314 21 21
  557.0034 41 41
  655.9896 4 4
  683.0068 4 4
  765.4434 999 999
  766.4465 466 466
  767.4489 136 136
  768.4507 30 30
  833.4305 107 107
  834.4319 48 48
  835.4340 8 8
  895.3984 26 26
  901.4163 19 19
  911.5018 10 10
//