MassBank Record: NGA02706



 Asiaticoside; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA02706
RECORD_TITLE: Asiaticoside; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-0zmi-0004904100-cddee884ccf44b80d3a6 PK$NUM_PEAK: 80 PK$PEAK: m/z int. rel.int. 307.9 2.55 2 308.0 4.47 4 308.1 7.5 7 308.2 12.71 12 308.3 22.23 22 308.4 37.34 37 308.5 55.65 55 308.6 70.85 70 308.7 75.74 75 308.8 66.9 66 308.9 48.05 48 309.0 28.19 28 309.1 14.14 14 309.2 7.1 7 452.3 2.37 2 452.4 3.84 3 452.5 6.31 6 452.6 11.67 11 452.7 24.43 24 452.8 48.16 48 452.9 77.8 77 453.0 98.63 98 453.1 97.33 97 453.2 74.19 74 453.3 42.47 42 453.4 16.74 16 453.5 3.3 3 470.4 2.22 2 470.5 4.51 4 470.6 9.69 9 470.7 18.43 18 470.8 30.55 30 470.9 45.37 45 471.0 59.58 59 471.1 65.81 65 471.2 58.13 58 471.3 39.71 39 471.4 20.64 20 471.5 10.17 10 471.6 4.66 4 634.4 3.46 3 634.5 5.19 5 634.6 8.45 8 634.7 14.5 14 634.8 24.09 24 634.9 34.8 34 635.0 41.18 41 635.1 40.1 40 635.2 34.68 34 635.3 29.93 29 635.4 26.4 26 635.5 20.98 20 635.6 13.12 13 635.7 5.74 5 650.6 3.13 3 650.7 5.85 5 650.8 12.07 12 650.9 19.03 19 651.0 22.0 21 651.1 19.05 19 651.2 12.73 12 651.3 6.82 6 651.4 3.21 3 796.5 2.84 2 796.6 4.98 4 796.7 8.99 8 796.8 13.35 13 796.9 15.89 15 797.0 16.6 16 797.1 17.27 17 797.2 18.38 18 797.3 18.18 18 797.4 15.22 15 797.5 10.3 10 797.6 5.64 5 812.6 3.62 3 812.7 5.55 5 812.8 7.02 7 812.9 6.78 6 813.0 5.21 5 //