ACCESSION: MSBNK-RIKEN_NPDepo-NGA01135
RECORD_TITLE: Echisoside; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-003r-1692000000-f758b78403c84d9aa28f
PK$NUM_PEAK: 565
PK$PEAK: m/z int. rel.int.
  84.4 2.79 2
  84.5 4.32 4
  84.6 5.85 5
  84.7 6.55 6
  84.8 6.05 6
  84.9 4.94 4
  85.0 4.19 4
  85.1 3.98 3
  85.2 3.64 3
  85.3 2.77 2
  85.4 1.79 1
  85.5 1.2 1
  85.6 1.02 1
  85.7 1.02 1
  85.8 1.03 1
  85.9 1.03 1
  86.0 1.02 1
  86.1 1.02 1
  86.2 1.03 1
  86.3 1.03 1
  86.4 1.02 1
  86.5 1.01 1
  86.6 1.02 1
  86.7 1.04 1
  86.8 1.06 1
  86.9 1.05 1
  87.0 1.03 1
  87.1 1.01 1
  87.2 1.01 1
  87.3 1.04 1
  87.4 1.06 1
  87.5 1.05 1
  87.6 1.01 1
  87.7 0.98 0
  87.8 0.98 0
  87.9 1.01 1
  88.0 1.03 1
  88.1 1.02 1
  88.2 1.01 1
  88.3 1.03 1
  88.4 1.09 1
  88.5 1.13 1
  88.6 1.13 1
  88.7 1.09 1
  88.8 1.04 1
  88.9 1.02 1
  89.0 1.03 1
  89.1 1.05 1
  89.2 1.06 1
  89.3 1.06 1
  89.4 1.03 1
  89.5 0.99 0
  89.6 0.94 0
  89.7 0.92 0
  89.8 0.95 0
  89.9 1.01 1
  90.0 1.05 1
  90.1 1.05 1
  90.2 1.03 1
  90.3 1.02 1
  90.4 1.0 0
  90.5 0.98 0
  90.6 0.96 0
  90.7 0.93 0
  90.8 0.94 0
  90.9 1.02 1
  91.0 1.2 1
  91.1 1.37 1
  91.2 1.38 1
  91.3 1.28 1
  91.4 1.18 1
  91.5 1.14 1
  91.6 1.1 1
  91.7 1.04 1
  91.8 1.01 1
  91.9 1.01 1
  92.0 1.02 1
  92.1 1.02 1
  92.2 1.03 1
  92.3 1.04 1
  92.4 1.03 1
  92.5 1.02 1
  92.6 1.02 1
  92.7 1.06 1
  92.8 1.15 1
  92.9 1.29 1
  93.0 1.41 1
  93.1 1.42 1
  93.2 1.3 1
  93.3 1.13 1
  93.4 1.03 1
  93.5 1.02 1
  93.6 1.04 1
  93.7 1.04 1
  93.8 1.02 1
  93.9 1.01 1
  94.0 1.03 1
  94.1 1.04 1
  94.2 1.05 1
  94.3 1.05 1
  94.4 1.04 1
  94.5 1.03 1
  94.6 1.01 1
  94.7 0.99 0
  94.8 1.01 1
  94.9 1.06 1
  95.0 1.09 1
  95.1 1.08 1
  95.2 1.04 1
  95.3 1.01 1
  95.4 1.0 0
  95.5 1.02 1
  95.6 1.04 1
  95.7 1.05 1
  95.8 1.03 1
  95.9 1.01 1
  96.0 0.98 0
  96.1 1.0 0
  96.2 1.07 1
  96.3 1.16 1
  96.4 1.19 1
  96.5 1.15 1
  96.6 1.1 1
  96.7 1.11 1
  96.8 1.28 1
  96.9 1.68 1
  97.0 2.24 2
  97.1 2.59 2
  97.2 2.35 2
  97.3 1.68 1
  97.4 1.11 1
  97.5 0.95 0
  97.6 1.04 1
  97.7 1.1 1
  97.8 1.07 1
  97.9 1.01 1
  98.0 0.98 0
  98.1 0.98 0
  98.2 1.0 0
  98.3 1.03 1
  98.4 1.04 1
  98.5 1.05 1
  98.6 1.05 1
  98.7 1.09 1
  98.8 1.13 1
  98.9 1.15 1
  99.0 1.11 1
  99.1 1.06 1
  99.2 1.03 1
  99.3 1.04 1
  99.4 1.06 1
  99.5 1.06 1
  99.6 1.04 1
  99.7 1.01 1
  99.8 1.01 1
  99.9 1.03 1
  100.0 1.05 1
  100.1 1.05 1
  100.2 1.02 1
  100.3 1.0 0
  100.4 1.01 1
  100.5 1.04 1
  100.6 1.06 1
  100.7 1.07 1
  100.8 1.06 1
  100.9 1.04 1
  101.0 1.03 1
  101.1 1.02 1
  101.2 1.02 1
  101.3 1.03 1
  101.4 1.06 1
  101.5 1.06 1
  101.6 1.03 1
  101.7 0.99 0
  101.8 0.97 0
  101.9 0.99 0
  102.0 1.02 1
  102.1 1.04 1
  102.2 1.05 1
  102.3 1.07 1
  102.4 1.15 1
  102.5 1.29 1
  102.6 1.44 1
  102.7 1.49 1
  102.8 1.4 1
  102.9 1.25 1
  103.0 1.12 1
  103.1 1.05 1
  103.2 1.04 1
  103.3 1.07 1
  103.4 1.07 1
  103.5 1.04 1
  103.6 1.01 1
  103.7 0.98 0
  103.8 0.97 0
  103.9 0.97 0
  104.0 1.0 0
  104.1 1.02 1
  104.2 1.02 1
  104.3 0.97 0
  104.4 0.93 0
  104.5 0.95 0
  104.6 1.03 1
  104.7 1.09 1
  104.8 1.1 1
  104.9 1.06 1
  105.0 1.02 1
  105.1 1.01 1
  105.2 1.02 1
  105.3 1.04 1
  105.4 1.04 1
  105.5 1.01 1
  105.6 0.97 0
  105.7 0.95 0
  105.8 0.97 0
  105.9 1.0 0
  106.0 1.02 1
  106.1 1.02 1
  106.2 1.0 0
  106.3 1.0 0
  106.4 1.02 1
  106.5 1.04 1
  106.6 1.04 1
  106.7 1.02 1
  106.8 1.02 1
  106.9 1.04 1
  107.0 1.05 1
  107.1 1.04 1
  107.2 1.02 1
  107.3 1.01 1
  107.4 1.02 1
  107.5 1.02 1
  107.6 1.02 1
  107.7 1.03 1
  107.8 1.05 1
  107.9 1.07 1
  108.0 1.06 1
  108.1 1.02 1
  108.2 0.97 0
  108.3 0.96 0
  108.4 1.0 0
  108.5 1.07 1
  108.6 1.13 1
  108.7 1.17 1
  108.8 1.14 1
  108.9 1.09 1
  109.0 1.03 1
  109.1 1.0 0
  109.2 0.99 0
  109.3 1.0 0
  109.4 1.01 1
  109.5 1.01 1
  109.6 1.01 1
  109.7 1.01 1
  109.8 1.05 1
  109.9 1.08 1
  110.0 1.08 1
  110.1 1.05 1
  110.2 1.02 1
  110.3 1.02 1
  110.4 1.05 1
  110.5 1.06 1
  110.6 1.05 1
  110.7 1.03 1
  110.8 1.03 1
  110.9 1.04 1
  111.0 1.05 1
  111.1 1.04 1
  111.2 1.04 1
  111.3 1.04 1
  111.4 1.04 1
  111.5 1.04 1
  111.6 1.04 1
  111.7 1.04 1
  111.8 1.03 1
  111.9 1.0 0
  112.0 1.01 1
  112.1 1.04 1
  112.2 1.09 1
  112.3 1.11 1
  112.4 1.09 1
  112.5 1.06 1
  112.6 1.05 1
  112.7 1.04 1
  112.8 1.04 1
  112.9 1.03 1
  113.0 1.02 1
  113.1 1.01 1
  113.2 1.01 1
  113.3 1.03 1
  113.4 1.07 1
  113.5 1.09 1
  113.6 1.07 1
  113.7 1.04 1
  113.8 1.02 1
  113.9 1.02 1
  114.0 1.04 1
  114.1 1.06 1
  114.2 1.09 1
  114.3 1.1 1
  114.4 1.09 1
  114.5 1.05 1
  114.6 1.0 0
  114.7 0.97 0
  114.8 0.96 0
  114.9 0.97 0
  115.0 1.03 1
  115.1 1.13 1
  115.2 1.24 1
  115.3 1.25 1
  115.4 1.16 1
  115.5 1.05 1
  115.6 0.99 0
  115.7 0.99 0
  115.8 0.99 0
  115.9 1.01 1
  116.0 1.05 1
  116.1 1.09 1
  116.2 1.09 1
  116.3 1.02 1
  116.4 0.95 0
  116.5 0.93 0
  116.6 0.96 0
  116.7 1.02 1
  116.8 1.06 1
  116.9 1.06 1
  117.0 1.02 1
  117.1 0.98 0
  117.2 0.98 0
  117.3 1.01 1
  117.4 1.02 1
  117.5 0.99 0
  117.6 0.96 0
  117.7 0.95 0
  117.8 0.98 0
  117.9 1.02 1
  118.0 1.04 1
  118.1 1.04 1
  118.2 1.02 1
  118.3 1.02 1
  118.4 1.05 1
  118.5 1.07 1
  118.6 1.06 1
  118.7 1.02 1
  118.8 1.0 0
  118.9 0.99 0
  119.0 0.99 0
  119.1 0.99 0
  119.2 0.99 0
  119.3 0.99 0
  119.4 1.01 1
  119.5 1.01 1
  119.6 0.99 0
  119.7 0.98 0
  119.8 0.99 0
  119.9 1.04 1
  120.0 1.09 1
  120.1 1.1 1
  120.2 1.07 1
  120.3 1.02 1
  120.4 0.98 0
  120.5 0.98 0
  120.6 1.0 0
  120.7 1.02 1
  120.8 1.01 1
  120.9 0.98 0
  121.0 0.97 0
  121.1 0.99 0
  121.2 1.03 1
  121.3 1.07 1
  121.4 1.07 1
  121.5 1.03 1
  121.6 0.99 0
  121.7 0.99 0
  121.8 1.02 1
  121.9 1.07 1
  122.0 1.09 1
  122.1 1.1 1
  122.2 1.09 1
  122.3 1.07 1
  122.4 1.05 1
  122.5 1.04 1
  122.6 1.05 1
  122.7 1.06 1
  122.8 1.06 1
  122.9 1.05 1
  123.0 1.05 1
  123.1 1.06 1
  123.2 1.06 1
  123.3 1.04 1
  123.4 1.02 1
  123.5 1.02 1
  123.6 1.03 1
  123.7 1.05 1
  123.8 1.08 1
  123.9 1.08 1
  124.0 1.05 1
  124.1 1.0 0
  124.2 0.99 0
  124.3 1.01 1
  124.4 1.04 1
  124.5 1.06 1
  124.6 1.07 1
  124.7 1.06 1
  124.8 1.04 1
  124.9 1.01 1
  125.0 1.02 1
  125.1 1.05 1
  125.2 1.05 1
  125.3 1.04 1
  125.4 1.01 1
  125.5 1.02 1
  125.6 1.05 1
  125.7 1.08 1
  125.8 1.09 1
  125.9 1.06 1
  126.0 1.02 1
  126.1 0.99 0
  126.2 0.96 0
  126.3 0.92 0
  126.4 0.88 0
  126.5 0.99 0
  126.6 1.49 1
  126.7 2.52 2
  126.8 3.82 3
  126.9 4.66 4
  127.0 4.37 4
  127.1 3.06 3
  144.5 2.24 2
  144.6 3.4 3
  144.7 4.7 4
  144.8 6.03 6
  144.9 7.28 7
  145.0 7.96 7
  145.1 7.61 7
  145.2 6.38 6
  145.3 4.83 4
  145.4 3.33 3
  182.3 2.54 2
  182.4 5.63 5
  182.5 15.48 15
  182.6 33.29 33
  182.7 54.16 54
  182.8 70.69 70
  182.9 79.69 79
  183.0 85.28 85
  183.1 93.15 93
  183.2 99.49 99
  183.3 90.8 90
  183.4 61.13 61
  183.5 24.3 24
  183.6 0.88 0
  194.6 0.89 0
  194.7 2.66 2
  194.8 6.71 6
  194.9 12.93 12
  195.0 19.47 19
  195.1 22.81 22
  195.2 20.32 20
  195.3 13.32 13
  195.4 6.17 6
  195.5 2.01 2
  206.2 1.09 1
  206.3 2.28 2
  206.4 4.94 4
  206.5 9.46 9
  206.6 15.91 15
  206.7 23.11 23
  206.8 28.38 28
  206.9 30.91 30
  207.0 34.61 34
  207.1 42.38 42
  207.2 48.32 48
  207.3 42.8 42
  207.4 25.26 25
  207.5 7.36 7
  207.6 0.08 0
  224.2 1.15 1
  224.3 2.28 2
  224.4 5.4 5
  224.5 11.46 11
  224.6 23.15 23
  224.7 40.36 40
  224.8 60.98 60
  224.9 80.66 80
  225.0 94.67 94
  225.1 99.94 99
  225.2 94.54 94
  225.3 77.01 76
  225.4 49.7 49
  225.5 21.65 21
  225.6 3.5 3
  248.2 1.97 1
  248.3 4.13 4
  248.4 7.54 7
  248.5 10.7 10
  248.6 12.99 12
  248.7 17.89 17
  248.8 29.72 29
  248.9 45.59 45
  249.0 56.86 56
  249.1 58.7 58
  249.2 53.21 53
  249.3 42.74 42
  249.4 27.64 27
  249.5 11.51 11
  249.6 1.6 1
  260.4 1.59 1
  260.5 3.54 3
  260.6 6.79 6
  260.7 10.97 10
  260.8 16.19 16
  260.9 22.83 22
  261.0 29.28 29
  261.1 31.19 31
  261.2 25.54 25
  261.3 14.89 14
  261.4 5.07 5
  272.4 1.9 1
  272.5 3.47 3
  272.6 5.58 5
  272.7 7.37 7
  272.8 8.14 8
  272.9 8.09 8
  273.0 7.97 7
  273.1 8.02 8
  273.2 7.85 7
  273.3 7.05 7
  273.4 5.56 5
  273.5 3.64 3
  290.4 1.2 1
  290.5 2.57 2
  290.6 4.92 4
  290.7 8.35 8
  290.8 13.39 13
  290.9 19.51 19
  291.0 23.25 23
  291.1 20.65 20
  291.2 12.45 12
  291.3 4.2 4
  308.3 1.17 1
  308.4 2.85 2
  308.5 5.6 5
  308.6 8.21 8
  308.7 10.84 10
  308.8 13.32 13
  308.9 15.23 15
  309.0 16.28 16
  309.1 18.08 18
  309.2 22.01 21
  309.3 25.15 25
  309.4 22.38 22
  309.5 13.5 13
  309.6 4.36 4
  326.5 1.1 1
  326.6 2.98 2
  326.7 9.76 9
  326.8 22.02 21
  326.9 35.49 35
  327.0 43.16 43
  327.1 41.43 41
  327.2 32.52 32
  327.3 20.91 20
  327.4 10.16 10
  327.5 2.78 2
//