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MassBank Record: MSBNK-MSSJ-MSJ00882

Soyasaponin I; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 80 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-MSSJ-MSJ00882
RECORD_TITLE: Soyasaponin I; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 V
AC$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$SPLASH: splash10-052f-4910100002-d806fb006c7be02a759d
PK$ANNOTATION: m/z formula exact_mass error(ppm) SMILES_of_ion HR_rules
  59.013 [C2H6O2-3H]- 59.013855 14.48 OCCO True
  71.0129 [C3H8O2-5H]- 71.013853 13.41 OCC(O)C True
  73.0286 [C3H8O2-3H]- 73.029503 12.36 OCC(O)C True
  75.0078 [C2H4O3-H]- 75.008768 12.91 O=C(O)CO True
  83.0129 [C4H10O2-7H]- 83.01385 11.45 OCCOCC True
  85.0285 [C4H10O2-5H]- 85.0295 11.77 OCC(O)CC True
  87.0078 [C3H8O3-5H]- 87.008771 11.16 OCC(O)CO True
  89.0234 [C3H8O3-3H]- 89.024421 11.47 OCC(O)CO True
  99.0077 [C4H10O3-7H]- 99.008769 10.8 OCC(O)C(O)C True
  101.0233 [C4H10O3-5H]- 101.024419 11.08 OCC(O)C(O)C True
  103.0389 [C4H10O3-3H]- 103.040069 11.35 OCC(O)C(O)C True
  113.0233 [C5H12O3-7H]- 113.024417 9.88 OCC(O)COCC True
  115.0389 [C5H12O3-5H]- 115.040067 10.15 OCC(O)C(O)CC True
  119.0338 [C4H10O4-3H]- 119.034981 9.92 OCC(O)C(O)CO True
  131.0337 [C5H10O4-3H]- 131.034981 9.77 OC1COCC(O)C1O True
  143.0336 [C6H12O4-5H]- 143.034986 9.69 OCC1OCCC(O)C1O True
  157.0128 [C6H10O5-5H]- 157.014249 9.23 O=C(O)C1OCCC(O)C1O True
  161.0441 [C6H12O5-3H]- 161.045555 9.03 OC1OC(C)C(O)C(O)C1O True
  163.0597 [C6H12O5-H]- 163.061205 9.23 OC1OC(C)C(O)C(O)C1O True
  205.0701 [C8H16O6-3H]- 205.07177 8.14 OCCOC1OC(C)C(O)C(O)C1O True
  457.3661 [C30H50O3-H]- 457.368731 5.75 OCC1(C)C(O)CCC2(C)C3CC=C4C5CC(C)(C)CC(O)C5(C)CCC4(C)C3(C)CCC12 True
  615.3872 [C36H58O8-3H]- 615.39022 4.91 O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CC(O)C6(C)CCC54C)C2(C)CO)CC(O)C1O True
  941.5072 [C48H78O18-H]- 941.511522 4.59 O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CC(O)C6(C)CCC54C)C2(C)CO)C(OC7OC(CO)C(O)C(O)C7OC8OC(C)C(O)C(O)C8O)C(O)C1O True
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  59.013 0.84845 212
  71.0129 0.3935 98
  73.0286 0.17963 45
  75.0078 0.29399 73
  83.0129 0.16603 41
  85.0285 1.25387 313
  87.0078 0.48434 121
  87.0442 0.18406 46
  89.0234 1.12859 282
  95.0128 0.48525 121
  99.0077 1.25608 314
  101.0233 1.48314 370
  103.0389 0.8963 224
  112.0154 0.19823 49
  113.0233 2.1043 525
  115.0389 1.23272 308
  119.0338 0.89848 224
  131.0337 1.17898 294
  139.0023 0.31406 78
  143.0336 1.84435 461
  145.0493 0.36592 91
  157.0128 0.36843 92
  161.0441 0.53944 135
  163.0597 0.89966 225
  205.0701 1.77562 443
  409.3453 0.43242 108
  437.3399 0.78434 196
  457.3661 1.15453 288
  615.3872 0.94305 235
  941.5072 4.00074 999
//

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