ACCESSION: MSBNK-RIKEN_NPDepo-CB000279
RECORD_TITLE: Echisoside; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Glycosides, Saponins

CH$NAME: Echisoside
CH$COMPOUND_CLASS: Carbohydrates
CH$FORMULA: C₂₁H₃₀O₁₄
CH$EXACT_MASS: 506.4649
CH$SMILES: COc1cc(O)c(C(C)=O)c(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1
CH$IUPAC: InChI=1S/C21H30O14/c1-7(23)13-9(24)3-8(31-2)4-10(13)33-21-19(30)17(28)15(26)12(35-21)6-32-20-18(29)16(27)14(25)11(5-22)34-20/h3-4,11-12,14-22,24-30H,5-6H2,1-2H3/t11-,12-,14-,15-,16+,17+,18-,19-,20-,21-/m1/s1
CH$LINK: INCHIKEY YCEAKPBEZWCNSI-PEQRZCQJSA-N
CH$LINK: PUBCHEM CID:15719515

AC$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0900050000-77672731b9ee219a36d3
PK$NUM_PEAK: 142
PK$PEAK: m/z int. rel.int.
  101.2000 124453.2891 60
  101.3000 180846.2188 88
  101.4000 225960.4688 110
  101.5000 126138.6484 61
  134.6000 56392.8984 26
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  144.6000 191995.2031 93
  144.7000 106822.4453 51
  144.8000 56781.8398 26
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  162.8000 72727.4219 34
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  182.3000 344969.1563 168
  182.4000 919788.0625 451
  182.5000 1673897.5000 823
  182.6000 1682971.8750 827
  182.7000 2030923.1250 999
  182.8000 1983475.0000 975
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  1029.9000 76746.2188 36
  1030.0000 77005.5000 36
  1030.1000 48873.8672 23
  1030.6000 49003.5078 23
//