ACCESSION: MSBNK-RIKEN_NPDepo-NGA01133
RECORD_TITLE: Echisoside; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-004i-0149000000-7f10586e7a78abc2fc4e
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  182.3 2.3 2
  182.4 4.4 4
  182.5 7.08 7
  182.6 9.74 9
  182.7 12.61 12
  182.8 16.28 16
  182.9 19.96 19
  183.0 21.75 21
  183.1 21.08 21
  183.2 18.7 18
  183.3 14.65 14
  183.4 8.89 8
  183.5 3.19 3
  224.3 2.47 2
  224.4 4.24 4
  224.5 6.36 6
  224.6 8.76 8
  224.7 13.48 13
  224.8 23.92 23
  224.9 39.75 39
  225.0 54.04 53
  225.1 58.36 58
  225.2 50.39 50
  225.3 34.77 34
  225.4 18.28 18
  225.5 5.79 5
  225.6 0.54 0
  248.3 0.44 0
  248.4 1.95 1
  248.5 5.97 5
  248.6 10.92 10
  248.7 13.67 13
  248.8 12.69 12
  248.9 9.9 9
  290.8 1.98 1
  290.9 3.99 3
  291.0 7.58 7
  291.1 10.7 10
  291.2 10.48 10
  291.3 6.74 6
  291.4 2.42 2
  308.6 2.84 2
  308.7 4.95 4
  308.8 7.45 7
  308.9 8.69 8
  309.0 8.19 8
  309.1 7.16 7
  309.2 6.66 6
  309.3 6.27 6
  309.4 5.05 5
  309.5 3.07 3
  326.3 2.66 2
  326.4 3.17 3
  326.5 5.61 5
  326.6 12.92 12
  326.7 29.39 29
  326.8 54.27 54
  326.9 79.38 79
  327.0 95.46 95
  327.1 99.96 99
  327.2 94.39 94
  327.3 77.6 77
  327.4 49.77 49
  327.5 20.33 20
  327.6 2.67 2
  344.6 1.23 1
  344.7 4.4 4
  344.8 12.93 12
  344.9 27.24 27
  345.0 41.44 41
  345.1 47.32 47
  345.2 42.63 42
  345.3 32.02 31
  345.4 20.44 20
  345.5 10.0 9
  345.6 2.31 2
  506.5 0.95 0
  506.6 2.96 2
  506.7 6.91 6
  506.8 11.66 11
  506.9 14.84 14
  507.0 15.09 15
  507.1 13.12 13
  507.2 10.45 10
  507.3 7.97 7
  507.4 5.73 5
  507.5 3.6 3
//