ACCESSION: MSBNK-RIKEN_NPDepo-NGA01136
RECORD_TITLE: Echisoside; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-053r-0490000000-4a099ae499c20210f9d8
PK$NUM_PEAK: 146
PK$PEAK: m/z int. rel.int.
  84.5 1.48 1
  84.6 2.9 2
  84.7 6.77 6
  84.8 12.39 12
  84.9 17.45 17
  85.0 19.93 19
  85.1 19.45 19
  85.2 16.61 16
  85.3 12.11 12
  85.4 7.06 7
  85.5 2.98 2
  102.7 1.59 1
  102.8 3.15 3
  102.9 5.11 5
  103.0 6.07 6
  103.1 5.12 5
  103.2 2.97 2
  164.6 5.49 5
  164.7 6.82 6
  164.8 8.59 8
  164.9 9.44 9
  165.0 8.32 8
  165.1 5.58 5
  165.2 2.75 2
  182.2 2.59 2
  182.3 4.14 4
  182.4 6.15 6
  182.5 10.34 10
  182.6 20.87 20
  182.7 41.85 41
  182.8 69.21 69
  182.9 90.97 90
  183.0 99.91 99
  183.1 98.33 98
  183.2 87.7 87
  183.3 64.5 64
  183.4 32.15 32
  183.5 5.41 5
  194.4 2.31 2
  194.5 4.29 4
  194.6 8.87 8
  194.7 16.52 16
  194.8 24.51 24
  194.9 29.03 29
  195.0 30.19 30
  195.1 31.29 31
  195.2 32.16 32
  195.3 28.13 28
  195.4 17.61 17
  195.5 6.64 6
  195.6 0.62 0
  206.1 1.64 1
  206.2 3.75 3
  206.3 7.79 7
  206.4 14.11 14
  206.5 22.09 22
  206.6 30.69 30
  206.7 40.62 40
  206.8 53.27 53
  206.9 68.22 68
  207.0 82.13 82
  207.1 88.72 88
  207.2 80.88 80
  207.3 57.32 57
  207.4 27.59 27
  207.5 5.42 5
  220.8 2.83 2
  220.9 4.24 4
  221.0 6.81 6
  221.1 9.9 9
  221.2 11.28 11
  221.3 9.25 9
  221.4 5.0 4
  224.1 1.4 1
  224.2 3.18 3
  224.3 5.9 5
  224.4 8.33 8
  224.5 10.01 9
  224.6 13.15 13
  224.7 20.65 20
  224.8 32.61 32
  224.9 44.39 44
  225.0 50.01 49
  225.1 46.62 46
  225.2 35.63 35
  225.3 21.32 21
  225.4 8.76 8
  225.5 1.72 1
  248.3 4.45 4
  248.4 5.65 5
  248.5 9.52 9
  248.6 15.02 15
  248.7 21.45 21
  248.8 31.8 31
  248.9 48.0 47
  249.0 64.42 64
  249.1 71.87 71
  249.2 66.8 66
  249.3 52.44 52
  249.4 33.82 33
  249.5 15.83 15
  249.6 3.43 3
  260.3 1.51 1
  260.4 3.05 3
  260.5 5.98 5
  260.6 10.71 10
  260.7 18.15 18
  260.8 28.34 28
  260.9 38.0 37
  261.0 42.21 42
  261.1 39.44 39
  261.2 32.59 32
  261.3 24.55 24
  261.4 15.96 15
  261.5 7.96 7
  261.6 2.13 2
  272.4 1.66 1
  272.5 3.03 3
  272.6 5.65 5
  272.7 10.79 10
  272.8 18.29 18
  272.9 25.57 25
  273.0 29.2 29
  273.1 27.29 27
  273.2 20.64 20
  273.3 12.13 12
  273.4 5.04 5
  290.5 2.67 2
  290.6 4.42 4
  290.7 5.78 5
  290.8 6.46 6
  290.9 7.58 7
  291.0 10.1 10
  291.1 12.69 12
  291.2 12.79 12
  291.3 9.65 9
  291.4 5.24 5
  308.5 2.53 2
  308.6 4.06 4
  308.7 6.01 6
  308.8 7.93 7
  308.9 9.08 9
  309.0 8.88 8
  309.1 7.41 7
  309.2 5.35 5
  309.3 3.48 3
//