ACCESSION: MSBNK-RIKEN_NPDepo-NGA04791
RECORD_TITLE: Asiaticoside; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-0a4i-2000000009-5a5075aeb548924f8630
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  468.2 1.41 1
  468.3 2.44 2
  468.4 3.64 3
  468.5 4.56 4
  468.6 5.08 5
  468.7 5.41 5
  468.8 5.54 5
  468.9 5.1 5
  469.0 3.99 3
  469.1 2.67 2
  956.3 0.73 0
  956.4 1.5 1
  956.5 4.15 4
  956.6 8.87 8
  956.7 14.37 14
  956.8 20.86 20
  956.9 31.19 31
  957.0 46.57 46
  957.1 63.72 63
  957.2 78.86 78
  957.3 91.21 91
  957.4 99.85 99
  957.5 99.99 99
  957.6 86.01 85
  957.7 58.68 58
  957.8 27.76 27
  957.9 5.39 5
  958.0 0.0 0
  1002.3 1.52 1
  1002.4 2.67 2
  1002.5 4.46 4
  1002.6 6.96 6
  1002.7 9.95 9
  1002.8 12.75 12
  1002.9 14.74 14
  1003.0 16.43 16
  1003.1 19.03 19
  1003.2 22.06 22
  1003.3 22.74 22
  1003.4 19.27 19
  1003.5 13.32 13
  1003.6 7.87 7
  1003.7 4.57 4
  1003.8 2.17 2
//