ACCESSION: MSBNK-RIKEN_NPDepo-NGA02705
RECORD_TITLE: Asiaticoside; 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
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$SPLASH: splash10-0udi-0100900000-0732f79dc756dbab5a9c
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
  144.5 3.49 3
  144.6 4.7 4
  144.7 6.31 6
  144.8 8.04 8
  144.9 9.13 9
  145.0 8.73 8
  145.1 6.74 6
  145.2 4.14 4
  146.3 3.48 3
  146.4 5.28 5
  146.5 8.31 8
  146.6 12.67 12
  146.7 17.36 17
  146.8 19.81 19
  146.9 17.79 17
  147.0 12.19 12
  147.1 6.64 6
  162.5 3.34 3
  162.6 4.48 4
  162.7 6.06 6
  162.8 7.33 7
  162.9 7.17 7
  163.0 5.39 5
  163.1 3.18 3
  186.4 3.07 3
  186.5 4.12 4
  186.6 5.7 5
  186.7 7.66 7
  186.8 9.11 9
  186.9 8.87 8
  187.0 6.71 6
  187.1 3.89 3
  308.2 3.1 3
  308.3 4.29 4
  308.4 6.12 6
  308.5 8.28 8
  308.6 10.04 10
  308.7 10.73 10
  308.8 10.4 10
  308.9 9.72 9
  309.0 8.89 8
  309.1 7.32 7
  309.2 4.93 4
  406.3 3.54 3
  406.4 4.96 4
  406.5 7.41 7
  406.6 11.0 10
  406.7 15.03 15
  406.8 17.54 17
  406.9 16.38 16
  407.0 11.53 11
  407.1 5.76 5
  407.2 2.14 2
  422.4 3.79 3
  422.5 4.98 4
  422.6 6.14 6
  422.7 6.56 6
  422.8 5.99 5
  452.1 2.42 2
  452.2 3.35 3
  452.3 5.35 5
  452.4 9.14 9
  452.5 15.5 15
  452.6 25.42 25
  452.7 39.47 39
  452.8 56.54 56
  452.9 73.82 73
  453.0 88.5 88
  453.1 98.47 98
  453.2 99.71 99
  453.3 86.39 86
  453.4 58.15 58
  453.5 25.74 25
  453.6 4.0 3
  470.2 3.49 3
  470.3 4.44 4
  470.4 5.42 5
  470.5 7.68 7
  470.6 12.34 12
  470.7 18.57 18
  470.8 24.52 24
  470.9 30.26 30
  471.0 37.64 37
  471.1 45.33 45
  471.2 46.64 46
  471.3 36.33 36
  471.4 18.68 18
  471.5 4.47 4
  650.8 3.4 3
  650.9 5.52 5
  651.0 8.04 8
  651.1 9.33 9
  651.2 8.3 8
  651.3 5.57 5
  651.4 2.95 2
//