ACCESSION: MSBNK-RIKEN_NPDepo-NGA04789
RECORD_TITLE: Asiaticoside; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+HCOO]-
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 NEGATIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-

PK$SPLASH: splash10-0udi-9000000003-a7a97cd9cd26769ab113
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  956.5 2.51 2
  956.6 3.8 3
  956.7 6.49 6
  956.8 11.37 11
  956.9 19.42 19
  957.0 30.92 30
  957.1 43.61 43
  957.2 52.07 52
  957.3 51.18 51
  957.4 41.16 41
  957.5 27.47 27
  957.6 15.41 15
  957.7 6.83 6
  957.8 1.47 1
  1002.1 2.06 2
  1002.2 2.97 2
  1002.3 4.23 4
  1002.4 6.18 6
  1002.5 9.46 9
  1002.6 15.23 15
  1002.7 24.56 24
  1002.8 37.19 37
  1002.9 51.55 51
  1003.0 66.04 65
  1003.1 79.77 79
  1003.2 91.95 91
  1003.3 100.0 99
  1003.4 98.37 98
  1003.5 82.02 81
  1003.6 53.39 53
  1003.7 23.71 23
  1003.8 5.25 5
  1003.9 0.7 0
//