MassBank Record: CB000490



 Asiaticoside; LC-ESI-QQQ; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CB000490
RECORD_TITLE: Asiaticoside; LC-ESI-QQQ; MS; [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: ABSciex API3200 LC/MS system AC$INSTRUMENT_TYPE: LC-ESI-QQQ AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-0100000009-e176be64bca351d2ebbb PK$NUM_PEAK: 119 PK$PEAK: m/z int. rel.int. 100.4000 93043.6953 71 100.5000 304280.9375 237 100.6000 313911.4063 244 100.7000 107933.6094 83 100.8000 64708.3945 49 100.9000 95562.3984 73 118.6000 42188.2148 32 118.7000 77598.1172 59 118.8000 68115.9609 52 118.9000 628118.8125 490 119.0000 201199.5313 156 119.4000 32113.4102 24 119.8000 33076.4375 24 142.2000 223756.7813 174 142.3000 51225.9023 39 197.9000 44892.1016 34 239.2000 29335.4375 21 309.0000 34928.4219 26 310.7000 40595.5039 30 452.7000 29076.1504 21 452.9000 38706.4688 29 453.0000 83672.6406 64 453.1000 46114.4102 35 453.3000 28187.1973 21 470.9000 33002.3555 24 488.9000 47818.2305 36 489.0000 37891.5977 28 489.1000 50448.0430 38 489.3000 44743.9375 34 599.0000 30187.3398 22 634.7000 40002.8594 30 634.8000 52448.1953 40 634.9000 61967.3906 47 635.0000 70486.5313 54 635.1000 64486.0859 49 635.2000 56892.9570 43 635.3000 57707.8281 44 635.4000 68449.3359 52 635.5000 39336.1406 29 635.9000 30150.3086 22 636.1000 28409.4395 21 636.3000 34891.3789 26 636.4000 32891.2383 24 796.7000 38632.3945 29 796.8000 43151.2305 32 796.9000 50522.1250 38 797.0000 34854.3398 26 797.1000 33483.8750 25 797.2000 42817.8711 32 797.3000 36113.6914 27 797.4000 34372.8203 25 797.5000 30817.0156 23 798.1000 30928.1328 23 958.4000 60152.4453 46 958.5000 207496.3281 161 958.6000 306984.8750 239 958.7000 412918.4375 322 958.8000 485960.5625 379 958.9000 606339.6250 473 959.0000 580485.8750 453 959.1000 872914.1875 682 959.2000 1276905.8750 999 959.3000 738089.8125 577 959.4000 497813.3438 388 959.5000 422696.8750 330 959.6000 301243.7188 234 959.7000 244943.4531 190 959.8000 268871.0313 209 959.9000 286909.4375 223 960.0000 278982.9375 217 960.1000 374063.8125 291 960.2000 407621.7500 318 960.3000 252795.8281 196 960.4000 216719.1719 168 960.5000 179827.6563 139 960.6000 110378.2500 85 960.7000 102562.8906 79 960.8000 110452.3281 85 960.9000 79487.1563 61 961.0000 88895.2422 68 961.1000 104007.4375 80 961.2000 101488.7422 78 961.3000 78746.3672 60 961.4000 70116.1172 53 961.5000 57226.3047 43 961.6000 33594.9883 25 961.8000 28890.9551 21 975.7000 28890.9551 21 976.0000 41632.6094 31 976.1000 45595.8477 34 976.2000 36706.3359 27 976.3000 39187.9883 29 976.4000 37224.8789 28 976.5000 34743.2266 26 976.8000 37187.8438 28 976.9000 33261.6406 25 977.0000 49114.6172 37 977.1000 44225.3828 33 977.2000 41928.9219 31 977.3000 33632.0352 25 977.4000 49929.4922 38 977.5000 54040.9063 41 1438.1000 43706.8281 33 1438.2000 45929.2031 34 1438.3000 42225.2383 32 1438.4000 45484.7227 34 1438.5000 51485.1680 39 1438.6000 54966.8867 42 1438.7000 37187.8438 28 1438.8000 64189.7656 49 1438.9000 47966.3945 36 1439.0000 61893.3086 47 1439.1000 38706.4727 29 1439.2000 58744.9336 45 1439.3000 30742.9336 23 1439.4000 34483.9453 26 1439.5000 33965.3906 25 1439.6000 30742.9336 23 1447.6000 37965.6719 28 //