MassBank Record: CB000487



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

ACCESSION: CB000487
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$SMILES: CC1(C)C2CC[C@]3(C)C(C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)C1O.N CH$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$LINK: INCHIKEY ILRKKHJEINIICQ-HVYVWBRBSA-N
AC$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$SPLASH: splash10-00di-0110401090-5096818277f7586e8f8e PK$NUM_PEAK: 188 PK$PEAK: m/z int. rel.int. 100.4000 21900.8555 36 100.5000 59018.1133 99 100.6000 76203.3516 128 100.7000 64997.6953 109 100.8000 56684.5781 95 100.9000 47788.1133 80 101.0000 26251.8730 43 101.1000 14705.9111 23 101.3000 26081.7109 43 115.1000 13125.9375 21 118.8000 27321.3965 45 118.9000 50316.0938 84 119.0000 124988.0625 211 119.1000 172922.0469 292 119.2000 127734.7891 215 119.3000 125522.8281 212 119.4000 80991.9063 136 119.5000 78147.9453 131 119.6000 34078.8242 56 119.7000 37481.8438 62 119.8000 23675.3047 39 119.9000 13733.6162 22 141.4000 18813.8379 30 141.5000 42926.6719 71 141.6000 31939.7656 53 141.7000 15872.6406 25 141.9000 20102.1270 33 142.0000 36023.4063 60 142.1000 35756.0000 59 142.2000 25376.8066 42 149.1000 42683.6094 71 176.6000 14122.5332 22 197.7000 15313.5811 25 197.8000 42926.6641 71 198.1000 20053.5156 33 220.8000 14584.3740 23 221.2000 17598.4766 28 221.3000 19494.4453 32 452.4000 19008.3008 31 452.5000 69956.3828 117 452.6000 194944.4688 330 452.7000 248979.5625 421 452.8000 278221.2500 471 452.9000 312032.6875 528 453.0000 345868.4688 586 453.1000 310987.4688 527 453.2000 272265.9688 461 453.3000 286923.2188 486 453.4000 259626.1875 439 453.5000 206247.3594 349 453.6000 109236.9688 184 453.7000 99635.5859 168 453.8000 119980.7891 202 453.9000 104885.9609 177 454.0000 104934.5703 177 454.1000 96183.9375 162 454.2000 138527.2344 234 454.3000 104934.5703 177 454.4000 101604.4766 171 454.5000 78463.9297 132 454.6000 37749.2188 63 454.7000 25838.6504 42 454.8000 24064.2207 39 454.9000 21730.7188 35 455.0000 27394.3164 45 455.1000 23383.6133 38 455.2000 26373.4102 43 455.3000 19834.7500 32 455.4000 17817.2441 29 470.7000 16188.6533 26 470.8000 20296.5859 33 470.9000 33592.6758 56 471.0000 25401.1191 42 471.1000 21827.9473 36 471.2000 25060.8164 41 471.3000 20952.8848 34 471.4000 20928.5781 34 471.5000 20928.5781 34 471.8000 13028.7080 21 472.1000 13903.7705 22 646.5000 45867.8555 76 646.6000 70126.5391 118 646.7000 100462.0313 169 646.8000 99975.8984 168 646.9000 116237.4609 196 647.0000 82182.9453 138 647.1000 109455.7344 184 647.2000 100680.7969 169 647.3000 87433.3281 147 647.4000 87506.2500 147 647.5000 45406.0234 76 647.6000 103184.4297 174 647.7000 59066.7188 99 647.8000 43242.6680 72 647.9000 45478.9414 76 648.0000 64705.9961 108 648.1000 51482.8398 86 648.2000 34589.2734 57 648.3000 31575.1699 52 648.4000 23262.0742 38 648.5000 18352.0059 30 648.6000 14900.3672 24 649.0000 16115.7334 26 649.1000 13903.7705 22 822.3000 48663.1992 81 822.4000 172265.7656 291 822.5000 397424.1563 673 822.6000 445260.9375 755 822.7000 508168.1875 862 822.8000 535197.9375 907 822.9000 533812.3750 905 823.0000 588819.7500 999 823.1000 572801.3125 971 823.2000 570030.1875 967 823.3000 536607.7500 910 823.4000 483860.8750 820 823.5000 326179.5938 552 823.6000 273432.6875 463 823.7000 288916.4063 489 823.8000 299101.2500 506 823.9000 286145.4375 484 824.0000 285197.4375 483 824.1000 413904.5313 701 824.2000 531989.3750 902 824.3000 257730.1875 436 824.4000 182207.4375 308 824.5000 95940.8750 161 824.6000 83495.5469 140 824.7000 67793.0234 114 824.8000 97326.3984 164 824.9000 90471.7266 152 825.0000 72946.1641 122 825.1000 98809.1250 166 825.2000 92440.6250 155 825.3000 73213.5625 123 825.4000 54764.3281 92 825.5000 19518.7559 32 825.7000 14973.2891 24 825.9000 20175.0527 33 826.0000 20150.7422 33 826.3000 26397.7168 43 826.4000 31721.0137 52 863.9000 14122.5361 22 1233.3000 16115.7334 26 1233.5000 21123.0332 34 1233.6000 22557.1621 37 1233.7000 39669.4961 66 1233.8000 39791.0313 66 1233.9000 42562.0664 71 1234.0000 52673.8984 88 1234.1000 62007.8906 104 1234.2000 55347.6914 92 1234.3000 58118.7344 97 1234.4000 60452.2227 101 1234.5000 57122.1328 96 1234.6000 62785.7344 105 1234.7000 67015.1875 112 1234.8000 54229.5586 91 1234.9000 52673.8984 88 1235.0000 48225.6680 80 1235.1000 51337.0000 86 1235.2000 48225.6641 80 1235.3000 38235.3711 63 1235.4000 41225.1602 69 1235.5000 28123.5352 46 1235.6000 19008.3027 31 1235.7000 18449.2344 30 1235.8000 27783.2344 46 1235.9000 26227.5664 43 1236.0000 13563.4658 22 1242.5000 15337.9014 25 1242.6000 17233.8672 28 1242.7000 14341.3018 23 1242.8000 13563.4688 22 1242.9000 14778.8330 24 1243.1000 18667.9980 30 1243.2000 17452.6328 28 1243.3000 23334.9980 38 1243.5000 14778.8320 24 1292.9000 13223.1660 21 1293.0000 22119.6328 36 1293.1000 14778.8330 24 1293.3000 18667.9980 30 1293.5000 14341.3018 23 1294.1000 15337.8975 25 1294.2000 13125.9346 21 1294.5000 13223.1660 21 1294.8000 13782.2354 22 //