MassBank Record: CB000488



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

ACCESSION: CB000488
RECORD_TITLE: Rizinsan A; 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$NAME: Rizinsan A CH$COMPOUND_CLASS: Terpenoids CH$FORMULA: C42H65NO16 CH$EXACT_MASS: 839.9834500000001 CH$SMILES: CC12CC[C@](C)(C(=O)O)CC1C1=CC(=O)[C@@H]3C4(C)CC[C@H](O[C@@H]5O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O[C@H]5O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)C(C)(C)[C@@H]4CCC3(C)[C@]1(C)CC2.N CH$IUPAC: InChI=1S/C42H62O16.H3N/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);1H3/t19?,21-,22-,23+,24+,25+,26+,27-,28+,29+,30-,31+,34+,35+,38?,39-,40?,41+,42?;/m0./s1 CH$LINK: INCHIKEY ILRKKHJEINIICQ-XXJJNYGISA-N
AC$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$SPLASH: splash10-00di-0110300090-a7bd9971ace8002c13a6 PK$NUM_PEAK: 174 PK$PEAK: m/z int. rel.int. 100.4000 43040.0664 85 100.5000 81413.1719 161 100.6000 91006.4766 180 100.7000 45373.5625 89 100.8000 81931.7500 162 100.9000 40188.0195 79 101.0000 26705.5801 52 101.5000 14778.8320 28 118.5000 58337.5000 115 118.6000 59115.3320 117 118.7000 47188.5547 93 118.8000 32150.4375 63 118.9000 31113.3398 61 120.2000 12704.6123 24 131.7000 12186.0537 23 141.5000 23334.9844 45 142.0000 18927.2266 36 142.1000 29039.0664 57 142.2000 38632.3555 76 142.3000 19964.3730 38 142.4000 21001.4883 40 198.1000 15556.6602 30 220.7000 15038.0957 29 221.1000 19186.5391 37 221.2000 19445.8301 37 238.7000 11408.2227 21 238.9000 11148.9434 21 278.9000 11408.2217 21 310.8000 12186.0527 23 452.5000 18408.7207 35 452.6000 58856.0469 116 452.7000 120823.4141 240 452.8000 181753.6875 362 452.9000 194199.0156 387 453.0000 231794.3281 462 453.1000 232053.5625 462 453.2000 174493.9375 347 453.3000 200940.2500 400 453.4000 205866.5313 410 453.5000 155307.3594 309 453.6000 69486.4375 137 453.7000 58596.7695 116 453.8000 88154.4375 175 453.9000 142862.0469 284 454.0000 76746.2109 152 454.1000 65078.7148 129 454.2000 61189.5469 121 454.3000 67930.7734 134 454.4000 52374.1055 103 454.5000 50559.1602 100 454.6000 62226.6484 123 454.7000 21001.5020 40 454.9000 23594.2734 46 455.1000 13741.7207 26 470.8000 12704.6094 24 471.0000 16593.7773 32 471.1000 19964.3887 38 471.2000 27483.4453 53 471.3000 15815.9424 30 646.6000 20742.2207 40 646.7000 31372.6055 61 646.8000 44077.2188 87 646.9000 40706.6094 80 647.0000 41743.7188 82 647.1000 61448.8320 121 647.2000 54189.0547 107 647.3000 46151.4336 91 647.4000 44595.7852 88 647.5000 38373.1094 75 647.6000 14000.9980 26 647.7000 20223.6660 39 647.8000 11667.4990 22 647.9000 18668.0000 36 648.0000 22816.4414 44 648.1000 27742.7188 54 648.2000 20482.9395 39 648.3000 21779.3320 42 648.4000 18927.2773 36 648.5000 13223.1650 25 822.4000 37076.7188 73 822.5000 152973.8594 304 822.6000 262907.6250 524 822.7000 333171.9375 664 822.8000 409918.1250 818 822.9000 390990.8125 780 823.0000 433771.6875 865 823.1000 472404.0938 943 823.2000 445957.7188 890 823.3000 411733.0625 821 823.4000 305688.5000 609 823.5000 213904.1719 426 823.6000 177345.9844 353 823.7000 202236.6406 403 823.8000 221941.7500 442 823.9000 500406.0938 999 824.0000 262129.7813 522 824.1000 208459.3125 415 824.2000 194458.2813 387 824.3000 181235.1406 361 824.4000 132490.9063 263 824.5000 80116.8281 159 824.6000 54448.3242 107 824.7000 64819.4336 128 824.8000 68708.6172 136 824.9000 44855.0508 88 825.0000 49262.7656 97 825.1000 52114.8320 103 825.2000 48744.2148 96 825.3000 52633.3789 104 825.4000 42780.8320 84 825.5000 23594.2773 46 825.6000 13741.7207 26 825.7000 12186.0547 23 825.9000 15556.6621 30 826.0000 16853.0547 32 826.1000 17890.1621 34 826.2000 12963.8877 24 840.2000 13223.1650 25 841.0000 16853.0527 32 863.9000 15815.9424 30 864.1000 13223.1650 25 1233.5000 11667.4990 22 1233.7000 11667.4990 22 1233.8000 14778.8320 28 1233.9000 26964.8848 52 1234.0000 33187.5547 65 1234.1000 33965.3867 66 1234.2000 44336.4961 87 1234.3000 40706.6094 80 1234.4000 47188.5547 93 1234.5000 50299.8828 99 1234.6000 36298.8828 71 1234.7000 58856.0508 116 1234.8000 47707.1094 94 1234.9000 49003.4961 96 1235.0000 41743.7188 82 1235.1000 39669.5000 78 1235.2000 32409.7168 63 1235.3000 36298.8828 71 1235.4000 35780.3320 70 1235.5000 35521.0547 69 1235.6000 17890.1660 34 1235.7000 15038.1094 29 1235.8000 17890.1660 34 1235.9000 16853.0527 32 1236.0000 31113.3301 61 1236.1000 11408.2217 21 1242.1000 15297.3887 29 1242.4000 12445.3320 23 1242.5000 15038.1104 29 1242.6000 14778.8330 28 1242.7000 17630.8887 34 1242.8000 20223.6660 39 1242.9000 18927.2754 36 1243.0000 28779.8301 56 1243.1000 25668.4961 50 1243.2000 27224.1621 53 1243.3000 23334.9980 45 1243.4000 26187.0527 51 1243.5000 27483.4414 53 1243.6000 23334.9980 45 1243.7000 17371.6113 33 1243.8000 16853.0566 32 1243.9000 12186.0537 23 1244.0000 12963.8877 24 1244.5000 12186.0547 23 1251.4000 15297.3877 29 1251.5000 12445.3320 23 1251.6000 11926.7764 22 1251.8000 15815.9424 30 1252.0000 15038.1094 29 1252.3000 14000.9980 26 1252.5000 15038.1094 29 1293.7000 13223.1650 25 //