ACCESSION: MSBNK-MSSJ-MSJ00874
RECORD_TITLE: Soyasaponin I; ESI-QTOF; MS; POSITIVE
DATE: 2021.12.07
AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
LICENSE: CC BY
COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
COMMENT: The sample was injected by direct infusion.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 21HP8020 to the Mass Spectrometry Society of Japan.

CH$NAME: Soyasaponin I
CH$COMPOUND_CLASS: Triterpenoid saponin
CH$FORMULA: C₄₈H₇₈O₁₈
CH$EXACT_MASS: 942.51882
CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1
CH$LINK: CAS 51330-27-9
CH$LINK: CHEBI 9211
CH$LINK: CHEMSPIDER 108898
CH$LINK: INCHIKEY PTDAHAWQAGSZDD-IOVCITQVSA-N
CH$LINK: PUBCHEM CID:122097

AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA)
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI

PK$SPLASH: splash10-00kb-0000000009-78a54ed1b365a74c4141
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  943.5268 0.6763 29
  965.5098 23.3601 999
  966.5126 8.7605 375
  967.5143 1.7897 77
  970.4867 1.0961 47
  970.9878 1.1337 48
  971.489 0.6684 29
  976.9949 0.2639 11
  981.4766 1.5748 67
  981.9762 1.1748 50
  982.4777 1.2772 55
  982.9783 0.6021 26
  983.4775 0.3899 17
  987.4914 4.6432 199
  987.9919 1.2255 52
  988.4942 2.1355 91
  989.4961 0.3479 15
  992.4676 0.622 27
  992.9697 0.5241 22
  993.4703 0.5806 25
  993.9704 0.2922 12
  995.4657 0.5512 24
  996.4474 1.2976 55
  996.9476 1.0202 44
  997.4473 16.7243 715
  997.9477 5.7132 244
  998.4496 9.2533 396
  998.949 2.5072 107
  999.4494 4.9811 213
  999.9487 0.7598 32
  1000.4498 1.5249 65
  1001.4481 0.8857 38
//