ACCESSION: MSBNK-MSSJ-MSJ00883
RECORD_TITLE: Soyasaponin I; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 100 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 100 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 941.51154
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-052r-9400000000-68eeaa00519769ecc11b
PK$ANNOTATION: m/z formula exact_mass error(ppm) SMILES_of_ion HR_rules
  41.0024 [C2H6O-5H]- 41.00329 21.7 OCC True
  43.0181 [C2H6O-3H]- 43.01894 19.52 OCC True
  44.9973 [CH2O2-H]- 44.998205 20.12 O=CO True
  55.018 [C3H8O-5H]- 55.018938 17.04 OCCC True
  57.0336 [C3H8O-3H]- 57.034588 17.32 OCCC True
  59.0129 [C2H6O2-3H]- 59.013855 16.18 OCCO True
  71.0127 [C3H8O2-5H]- 71.013853 16.23 OCC(O)C True
  73.0284 [C3H8O2-3H]- 73.029503 15.1 OCC(O)C True
  75.0077 [C2H4O3-H]- 75.008768 14.24 O=C(O)CO True
  83.0127 [C4H10O2-7H]- 83.01385 13.86 OCCOCC True
  85.0283 [C4H10O2-5H]- 85.0295 14.12 OCC(O)CC True
  85.9998 [C3H8O3-6H]- 86.000946 13.33 OCC(O)CO False
  87.0075 [C3H8O3-5H]- 87.008771 14.61 OCC(O)CO True
  89.0231 [C3H8O3-3H]- 89.024421 14.84 OCC(O)CO True
  99.0074 [C4H10O3-7H]- 99.008769 13.83 OCC(O)C(O)C True
  101.023 [C4H10O3-5H]- 101.024419 14.05 OCC(O)C(O)C True
  103.0387 [C4H10O3-3H]- 103.040069 13.29 OCC(O)C(O)C True
  113.023 [C5H12O3-7H]- 113.024417 12.54 OCC(O)COCC True
  115.0386 [C5H12O3-5H]- 115.040067 12.75 OCC(O)C(O)CC True
  119.0335 [C4H10O4-3H]- 119.034981 12.44 OCC(O)C(O)CO True
  131.0334 [C5H10O4-3H]- 131.034981 12.06 OC1COCC(O)C1O True
  143.0334 [C6H12O4-5H]- 143.034986 11.09 OCC1OCCC(O)C1O True
  145.049 [C6H12O4-3H]- 145.050636 11.28 OC1COC(C)C(O)C1O True
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  41.0024 0.06009 49
  43.0181 0.09584 78
  44.9973 0.06912 57
  55.018 0.07082 58
  57.0336 0.07004 57
  59.0129 1.22142 999
  71.0127 0.52088 426
  73.0284 0.26898 220
  75.0077 0.27767 227
  83.0127 0.15078 123
  85.0283 0.8234 673
  85.9998 0.08034 66
  87.0075 0.46972 384
  87.0439 0.17803 146
  89.0231 0.4048 331
  95.0126 0.3146 257
  99.0074 0.76409 625
  101.023 0.53846 440
  103.0387 0.22234 182
  112.0152 0.08135 67
  113.023 0.77845 637
  115.0386 0.58956 482
  119.0335 0.11056 90
  131.0334 0.41418 339
  143.0334 0.37005 303
  145.049 0.13879 114
  437.3393 0.3292 269
//