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MassBank Record: MSBNK-MSSJ-MSJ00881

Soyasaponin I; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 70 V

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

ACCESSION: MSBNK-MSSJ-MSJ00881
RECORD_TITLE: Soyasaponin I; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 V
AC$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$SPLASH: splash10-0006-1410000009-fc8a3ee03636c7dff0b3
PK$ANNOTATION: m/z formula exact_mass error(ppm) SMILES_of_ion HR_rules
  59.0131 [C2H6O2-3H]- 59.013855 12.79 OCCO True
  85.0287 [C4H10O2-5H]- 85.0295 9.41 OCC(O)CC True
  89.0236 [C3H8O3-3H]- 89.024421 9.23 OCC(O)CO True
  99.0078 [C4H10O3-7H]- 99.008769 9.79 OCC(O)C(O)C True
  101.0235 [C4H10O3-5H]- 101.024419 9.1 OCC(O)C(O)C True
  103.0391 [C4H10O3-3H]- 103.040069 9.41 OCC(O)C(O)C True
  113.0234 [C5H12O3-7H]- 113.024417 9 OCC(O)COCC True
  115.039 [C5H12O3-5H]- 115.040067 9.28 OCC(O)C(O)CC True
  119.034 [C4H10O4-3H]- 119.034981 8.24 OCC(O)C(O)CO True
  131.0339 [C5H10O4-3H]- 131.034981 8.25 OC1COCC(O)C1O True
  143.0338 [C6H12O4-5H]- 143.034986 8.29 OCC1OCCC(O)C1O True
  157.013 [C6H10O5-5H]- 157.014249 7.96 O=C(O)C1OCCC(O)C1O True
  161.0443 [C6H12O5-3H]- 161.045555 7.79 OC1OC(C)C(O)C(O)C1O True
  163.0599 [C6H12O5-H]- 163.061205 8 OC1OC(C)C(O)C(O)C1O True
  205.0703 [C8H16O6-3H]- 205.07177 7.17 OCCOC1OC(C)C(O)C(O)C1O True
  247.0808 [C10H18O7-3H]- 247.082329 6.19 O=C(O)C1OC(OCC(C)CO)CC(O)C1O True
  457.3664 [C30H50O3-H]- 457.368731 5.1 OCC1(C)C(O)CCC2(C)C3CC=C4C5CC(C)(C)CC(O)C5(C)CCC4(C)C3(C)CCC12 True
  615.3874 [C36H58O8-3H]- 615.39022 4.58 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
  733.4499 [C41H68O11-3H]- 733.45327 4.59 OCC1OC(OC2C(O)C(O)COC2OC3CCC4(C)C(CCC5(C)C4CC=C6C7CC(C)(C)CC(O)C7(C)CCC65C)C3(C)CO)CC(O)C1O True
  941.5071 [C48H78O18-H]- 941.511522 4.7 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$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  59.0131 0.4038 14
  71.0131 0.2134 7
  75.0079 0.1949 7
  85.0287 1.1957 41
  87.0079 0.3169 11
  89.0236 1.0705 37
  95.0129 0.3984 14
  99.0078 1.0238 35
  101.0235 1.4616 50
  103.0391 0.9662 33
  113.0234 1.9464 66
  115.039 0.9275 32
  119.034 1.3365 46
  131.0339 1.0544 36
  139.0026 0.6195 21
  143.0338 2.026 69
  145.0495 0.3409 12
  157.013 0.7608 26
  161.0443 0.8939 30
  163.0599 2.0132 69
  205.0703 3.354 114
  247.0808 0.5592 19
  437.3402 0.6487 22
  457.3664 1.915 65
  615.3874 3.1492 107
  733.4499 1.3572 46
  941.5071 29.2962 999
//

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