ACCESSION: MSBNK-MSSJ-MSJ00876
RECORD_TITLE: Soyasaponin I; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-00dl-1640900000-afe6d18ab62389958c82
PK$ANNOTATION: m/z formula exact_mass error(ppm) SMILES_of_ion HR_rules
  85.0288 [C4H10O2-5H]+ 85.028403 4.67 OCCOCC True
  129.0549 [C6H12O3-3H]+ 129.05462 2.17 OC1CCOC(C)C1O True
  141.0186 [C6H12O4-7H]+ 141.018239 2.56 O=C(O)COCOCCC True
  147.0657 [C6H12O4-H]+ 147.065189 3.47 OC1COC(C)C(O)C1O True
  159.0292 [C6H10O5-3H]+ 159.028802 2.5 O=C(O)C1OCCC(O)C1O True
  163.0606 [C6H12O5-H]+ 163.060108 3.02 OC1OC(C)C(O)C(O)C1O True
  207.1755 [C14H26O-3H]+ 207.174341 5.6 OC1CC(C)(C)CC2CC(C)CCC12C True
  219.1754 [C15H26O-3H]+ 219.174341 4.83 OC1CC(C)(C)CC2C(=C)C(C)CCC12C True
  221.1909 [C15H26O-H]+ 221.189991 4.11 OC1CC(C)(C)CC2C(=C)C(C)CCC12C True
  233.191 [C16H28O-3H]+ 233.189996 4.31 OC1CC(C)(C)CC2C(=CC)C(C)CCC12C True
  441.3742 [C30H50O2-H]+ 441.372699 3.4 OCC1(C)CCCC2(C)C3CC=C4C5CC(C)(C)CC(O)C5(C)CCC4(C)C3(C)CCC12 True
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  85.0288 0.04372 241
  95.0859 0.01429 79
  109.1015 0.02052 113
  111.0446 0.01348 74
  129.0549 0.04238 234
  141.0186 0.05203 287
  147.0657 0.04396 242
  149.1329 0.01328 73
  159.0292 0.0259 143
  163.0606 0.02586 142
  163.1487 0.01411 78
  177.1646 0.0231 127
  189.1647 0.02303 127
  191.1801 0.01574 87
  201.1644 0.017 94
  203.1802 0.05058 279
  207.1755 0.02006 111
  215.1802 0.01705 94
  217.196 0.03898 215
  219.1754 0.02035 112
  221.1909 0.02313 127
  233.191 0.02084 115
  247.2068 0.02527 139
  405.3527 0.02843 157
  423.3634 0.18129 999
  424.3667 0.0593 327
  441.3742 0.11898 656
  442.3782 0.04259 235
//