ACCESSION: MSBNK-MSSJ-MSJ00877
RECORD_TITLE: Soyasaponin I; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 60 V
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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 943.52610
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0fgc-2930200000-1533de0c066055d13936
PK$ANNOTATION: m/z formula exact_mass error(ppm) SMILES_of_ion HR_rules
  71.0492 [C4H10O-3H]+ 71.049142 0.81 OC(C)CC True
  85.0286 [C4H10O2-5H]+ 85.028403 2.31 OCCOCC True
  129.0548 [C6H12O3-3H]+ 129.05462 1.39 OC1CCOC(C)C1O True
  135.1172 [C6H14O3+H]+ 135.101576 115.63 OC(C)C(O)C(O)CC True
  141.0184 [C6H12O4-7H]+ 141.018239 1.14 O=C(O)COCOCCC True
  147.0655 [C6H12O4-H]+ 147.065189 2.11 OC1COC(C)C(O)C1O True
  159.029 [C6H10O5-3H]+ 159.028802 1.24 O=C(O)C1OCCC(O)C1O True
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  71.0492 0.01095 192
  85.0286 0.04266 749
  95.0858 0.01926 338
  109.1014 0.02244 394
  129.0548 0.02866 503
  135.1172 0.01248 219
  141.0184 0.04958 871
  147.0655 0.01694 298
  149.1331 0.0148 260
  159.029 0.0163 286
  161.1328 0.01359 239
  163.1484 0.01598 281
  175.1485 0.01369 240
  177.164 0.01951 343
  189.1644 0.01809 318
  201.1642 0.01578 277
  203.1801 0.04344 763
  217.1958 0.02571 452
  423.3632 0.05688 999
//