MassBank Record: MSBNK-RIKEN_NPDepo-NGA01134
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
//
system version 2.2.8-SNAPSHOT