ACCESSION: MSBNK-RIKEN_NPDepo-NGA04792
RECORD_TITLE: Asiaticoside; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-0a4i-0000400009-ccee0cbe87028139c92d
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  468.1 1.95 1
  468.2 2.96 2
  468.3 4.51 4
  468.4 8.01 8
  468.5 16.9 16
  468.6 33.28 33
  468.7 52.49 52
  468.8 64.77 64
  468.9 64.92 64
  469.0 57.32 57
  469.1 48.74 48
  469.2 39.95 39
  469.3 28.51 28
  469.4 14.57 14
  469.5 3.75 3
  486.9 1.28 1
  487.0 2.62 2
  487.1 4.32 4
  487.2 4.93 4
  487.3 3.74 3
  956.0 1.57 1
  956.1 2.54 2
  956.2 4.13 4
  956.3 6.67 6
  956.4 10.94 10
  956.5 17.92 17
  956.6 28.01 27
  956.7 40.9 40
  956.8 56.63 56
  956.9 74.79 74
  957.0 91.45 91
  957.1 100.0 99
  957.2 98.34 98
  957.3 92.04 91
  957.4 86.26 86
  957.5 78.25 78
  957.6 62.62 62
  957.7 40.73 40
  957.8 20.5 20
  957.9 8.07 8
  958.0 1.36 1
//