ACCESSION: MSBNK-RIKEN_NPDepo-NGA02706
RECORD_TITLE: Asiaticoside; 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
COMMENT: SubCategory_DNP: Triterpenoids

CH$NAME: Asiaticoside
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₄₈H₇₈O₁₉
CH$EXACT_MASS: 959.1455
CH$SMILES: C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@@H]2O[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)CC[C@H]1C
CH$IUPAC: InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3/t20-,21+,22-,24-,25-,26+,27?,28?,29+,30-,31+,32+,33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,44+,45+,46-,47-,48+/m1/s1
CH$LINK: CAS 16830-15-2
CH$LINK: CHEMSPIDER 16735678
CH$LINK: INCHIKEY WYQVAPGDARQUBT-IWROSPCBSA-N
CH$LINK: PUBCHEM CID:16407391

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$SPLASH: splash10-0zmi-0004904100-cddee884ccf44b80d3a6
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  307.9 2.55 2
  308.0 4.47 4
  308.1 7.5 7
  308.2 12.71 12
  308.3 22.23 22
  308.4 37.34 37
  308.5 55.65 55
  308.6 70.85 70
  308.7 75.74 75
  308.8 66.9 66
  308.9 48.05 48
  309.0 28.19 28
  309.1 14.14 14
  309.2 7.1 7
  452.3 2.37 2
  452.4 3.84 3
  452.5 6.31 6
  452.6 11.67 11
  452.7 24.43 24
  452.8 48.16 48
  452.9 77.8 77
  453.0 98.63 98
  453.1 97.33 97
  453.2 74.19 74
  453.3 42.47 42
  453.4 16.74 16
  453.5 3.3 3
  470.4 2.22 2
  470.5 4.51 4
  470.6 9.69 9
  470.7 18.43 18
  470.8 30.55 30
  470.9 45.37 45
  471.0 59.58 59
  471.1 65.81 65
  471.2 58.13 58
  471.3 39.71 39
  471.4 20.64 20
  471.5 10.17 10
  471.6 4.66 4
  634.4 3.46 3
  634.5 5.19 5
  634.6 8.45 8
  634.7 14.5 14
  634.8 24.09 24
  634.9 34.8 34
  635.0 41.18 41
  635.1 40.1 40
  635.2 34.68 34
  635.3 29.93 29
  635.4 26.4 26
  635.5 20.98 20
  635.6 13.12 13
  635.7 5.74 5
  650.6 3.13 3
  650.7 5.85 5
  650.8 12.07 12
  650.9 19.03 19
  651.0 22.0 21
  651.1 19.05 19
  651.2 12.73 12
  651.3 6.82 6
  651.4 3.21 3
  796.5 2.84 2
  796.6 4.98 4
  796.7 8.99 8
  796.8 13.35 13
  796.9 15.89 15
  797.0 16.6 16
  797.1 17.27 17
  797.2 18.38 18
  797.3 18.18 18
  797.4 15.22 15
  797.5 10.3 10
  797.6 5.64 5
  812.6 3.62 3
  812.7 5.55 5
  812.8 7.02 7
  812.9 6.78 6
  813.0 5.21 5
//