MassBank Record: NGA02705



 Asiaticoside; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA02705
RECORD_TITLE: Asiaticoside; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Triterpenoids

CH$NAME: Asiaticoside CH$COMPOUND_CLASS: Terpenoids CH$FORMULA: C48H78O19 CH$EXACT_MASS: 959.1454600000001 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: PUBCHEM CID:16735678 CH$LINK: INCHIKEY WYQVAPGDARQUBT-IWROSPCBSA-N
AC$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 //