ACCESSION: MSBNK-RIKEN_NPDepo-NGA01134
RECORD_TITLE: Echisoside; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0059-0395000000-0c1fb29d05cfa1e5983b
PK$NUM_PEAK: 116
PK$PEAK: m/z int. rel.int.
  182.3 0.74 0
  182.4 1.99 1
  182.5 7.58 7
  182.6 19.25 19
  182.7 36.48 36
  182.8 56.74 56
  182.9 76.67 76
  183.0 90.59 90
  183.1 90.53 90
  183.2 72.87 72
  183.3 44.51 44
  183.4 18.46 18
  183.5 3.43 3
  194.7 4.78 4
  194.8 6.48 6
  194.9 8.68 8
  195.0 10.33 10
  195.1 10.26 10
  195.2 8.05 8
  195.3 4.62 4
  206.5 2.36 2
  206.6 4.65 4
  206.7 10.69 10
  206.8 20.16 20
  206.9 28.82 28
  207.0 31.49 31
  207.1 26.86 26
  207.2 18.0 17
  207.3 9.07 9
  207.4 2.81 2
  224.2 1.64 1
  224.3 4.02 4
  224.4 8.05 8
  224.5 13.19 13
  224.6 20.35 20
  224.7 34.57 34
  224.8 58.83 58
  224.9 85.14 85
  225.0 99.92 99
  225.1 98.99 98
  225.2 87.97 87
  225.3 69.68 69
  225.4 43.69 43
  225.5 16.75 16
  225.6 0.92 0
  248.4 1.8 1
  248.5 4.25 4
  248.6 9.86 9
  248.7 20.43 20
  248.8 35.01 34
  248.9 49.88 49
  249.0 59.94 59
  249.1 59.89 59
  249.2 47.05 47
  249.3 25.96 25
  249.4 7.23 7
  249.5 0.02 0
  260.4 2.28 2
  260.5 4.87 4
  260.6 8.3 8
  260.7 11.06 11
  260.8 12.24 12
  260.9 12.34 12
  261.0 12.12 12
  261.1 11.42 11
  261.2 9.58 9
  261.3 6.61 6
  261.4 3.46 3
  290.4 0.61 0
  290.5 2.36 2
  290.6 6.22 6
  290.7 11.45 11
  290.8 16.53 16
  290.9 19.6 19
  291.0 19.07 19
  291.1 14.94 14
  291.2 9.33 9
  291.3 4.76 4
  308.5 1.15 1
  308.6 2.83 2
  308.7 6.79 6
  308.8 13.59 13
  308.9 21.68 21
  309.0 27.77 27
  309.1 29.49 29
  309.2 26.79 26
  309.3 20.8 20
  309.4 12.97 12
  309.5 5.58 5
  309.6 1.03 1
  326.0 0.76 0
  326.1 2.77 2
  326.2 7.25 7
  326.3 11.85 11
  326.4 14.33 14
  326.5 15.24 15
  326.6 18.97 18
  326.7 29.2 29
  326.8 45.65 45
  326.9 62.46 62
  327.0 71.95 71
  327.1 72.52 72
  327.2 68.73 68
  327.3 61.47 61
  327.4 46.0 45
  327.5 23.28 23
  327.6 4.07 4
  344.5 1.15 1
  344.6 2.67 2
  344.7 6.46 6
  344.8 11.89 11
  344.9 16.08 16
  345.0 16.04 16
  345.1 11.92 11
  345.2 6.89 6
  345.3 3.66 3
//