MassBank Record: CB000064



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

ACCESSION: CB000064
RECORD_TITLE: Brevicarine; 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: Alkaloids derived from tryptophan, beta-Carboline alkaloids, Indole alkaloids

CH$NAME: Brevicarine CH$COMPOUND_CLASS: Alkaloids CH$FORMULA: C17H21N3 CH$EXACT_MASS: 267.37702 CH$SMILES: CNCCCCc1cnc(C)c2[nH]c3ccccc3c12 CH$IUPAC: InChI=1S/C17H21N3/c1-12-17-16(14-8-3-4-9-15(14)20-17)13(11-19-12)7-5-6-10-18-2/h3-4,8-9,11,18,20H,5-7,10H2,1-2H3 CH$LINK: CAS 25978-39-6 CH$LINK: PUBCHEM CID:4590257 CH$LINK: INCHIKEY OMGIBPZQATWNBX-UHFFFAOYSA-N
AC$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$SPLASH: splash10-001i-0950000000-877635364f6bf5ce3011 PK$NUM_PEAK: 218 PK$PEAK: m/z int. rel.int. 105.1000 120989.7891 21 105.2000 122046.4688 21 113.7000 139877.9219 24 113.8000 230356.0781 41 113.9000 312644.9688 56 114.0000 165634.4844 29 118.1000 139745.8281 24 118.2000 122971.0625 21 118.3000 120197.2578 21 118.4000 132613.2656 23 118.5000 155860.2344 27 126.8000 130367.8203 23 127.0000 139481.6719 24 133.9000 2975608.7500 547 134.0000 3450454.5000 634 134.1000 4683071.5000 861 134.2000 5113007.5000 940 134.3000 4547156.0000 836 134.4000 4788871.0000 880 134.5000 4727319.5000 869 134.6000 4630765.0000 851 134.7000 4272287.0000 785 134.8000 3981435.5000 732 134.9000 4311383.5000 793 135.0000 2511330.5000 461 135.1000 1129194.0000 206 135.2000 720523.3125 131 135.3000 847456.8125 155 135.4000 774942.2500 141 135.5000 456089.2188 82 135.6000 173955.8125 31 135.7000 123235.2109 21 141.7000 250300.9375 45 142.2000 149123.8906 26 142.3000 361780.5625 65 153.4000 316211.2500 57 153.5000 318985.0625 57 153.6000 282793.8125 51 153.7000 248715.8906 44 153.8000 268924.9063 48 153.9000 311456.2813 56 154.0000 352930.9375 63 154.1000 255055.9688 45 154.2000 339194.0625 61 154.3000 260207.2656 46 154.4000 303267.0000 54 154.5000 243036.2188 43 154.6000 311059.9688 56 154.7000 289133.9063 52 154.8000 332061.5313 60 154.9000 351874.2188 63 155.0000 411576.6250 74 155.1000 399160.6250 72 155.2000 359667.2188 65 155.3000 333514.4688 60 155.4000 364158.1563 66 155.5000 151369.3125 26 155.6000 136443.7188 24 166.5000 214770.0781 38 166.6000 312645.0000 56 166.7000 270377.8438 48 166.8000 256244.7031 46 166.9000 301285.6875 54 167.0000 295209.7813 53 167.1000 207109.1719 37 167.2000 218732.6094 39 167.3000 257961.8438 46 167.4000 361120.1563 65 167.5000 315947.1250 57 167.6000 386216.3125 70 167.7000 492016.3438 89 167.8000 511564.8750 93 167.9000 394009.2500 71 168.0000 450145.4063 81 168.1000 348968.3750 63 168.2000 301417.7500 54 168.3000 414878.7188 75 168.4000 366007.2813 66 168.5000 211467.9531 37 168.6000 134594.5156 23 168.7000 142255.4531 25 169.1000 352666.7500 63 180.4000 226525.6406 40 180.5000 310003.3438 56 180.6000 303266.9375 54 180.7000 359403.1250 65 180.8000 364818.5000 66 180.9000 338797.7813 61 181.0000 364422.2813 66 181.1000 301946.0938 54 181.2000 360459.7813 65 181.3000 267868.2188 48 181.4000 289398.0625 52 181.5000 151633.4688 26 181.7000 123367.3047 21 181.8000 138292.9063 24 182.1000 151633.4688 26 182.4000 227318.1563 40 182.5000 308946.6563 55 182.6000 366403.5313 66 182.7000 281340.8438 50 182.8000 317267.9688 57 182.9000 240262.4531 43 183.0000 343024.5625 62 183.1000 385159.6563 69 183.2000 246338.3750 44 183.3000 268264.4688 48 183.4000 220845.9844 39 194.4000 477090.6563 86 194.5000 771375.9375 141 194.6000 914291.8125 167 194.7000 996712.7500 182 194.8000 934236.6875 171 194.9000 1131439.3750 207 195.0000 1069095.3750 195 195.1000 1006222.8750 184 195.2000 843230.0625 154 195.3000 935029.1875 171 195.4000 3059351.0000 562 195.5000 4573175.5000 841 195.6000 3204512.0000 589 195.7000 3603805.0000 662 195.8000 3805102.2500 699 195.9000 3776043.5000 694 196.0000 3771552.5000 693 196.1000 3574746.2500 657 196.2000 3359712.2500 617 196.3000 3047991.7500 560 196.4000 2811427.5000 516 196.5000 1562432.5000 286 196.6000 731618.3125 133 196.7000 670463.0625 122 196.8000 656726.1875 119 196.9000 620138.6875 113 197.0000 712201.8750 130 197.1000 589891.2500 107 197.2000 641800.6250 117 197.3000 559511.6875 102 197.4000 540755.6875 98 197.5000 164709.9063 29 198.0000 153482.6406 27 208.4000 161671.9531 28 208.5000 590287.6250 107 208.6000 777848.0000 142 208.7000 849834.4375 155 208.8000 728184.1875 133 208.9000 904385.4375 165 209.0000 970692.1250 177 209.1000 1019431.3750 186 209.2000 857231.1875 156 209.3000 744562.6250 136 209.4000 790528.2500 144 209.5000 445918.6875 81 209.6000 597023.8125 108 209.7000 421879.1875 76 209.8000 161804.0156 28 210.2000 148595.5156 26 220.6000 306040.7500 55 220.7000 256244.8906 46 220.8000 259810.9688 46 220.9000 254395.5781 45 221.0000 204863.7969 36 221.1000 301021.5313 54 221.2000 376045.8125 68 221.3000 211600.0313 37 221.4000 294549.4375 53 221.5000 181484.6875 32 221.9000 127329.8750 22 222.4000 351742.0938 63 236.4000 615119.4375 112 236.5000 2140832.5000 393 236.6000 2653585.7500 487 236.7000 2239103.7500 411 236.8000 2539200.5000 466 236.9000 2738252.2500 503 237.0000 2667851.2500 490 237.1000 2973495.7500 546 237.2000 2578297.5000 473 237.3000 2637736.0000 484 237.4000 2617526.5000 481 237.5000 1666383.1250 305 237.6000 1009657.0625 184 237.7000 962899.1875 176 237.8000 706654.3750 129 237.9000 906895.1875 166 238.0000 655405.4375 119 238.1000 928821.2500 170 238.2000 850362.6250 155 238.3000 744826.8125 136 238.4000 640479.6250 116 238.5000 240658.7500 43 238.6000 218072.1875 39 238.9000 124291.9219 21 239.1000 137368.3281 24 267.4000 563078.0000 102 267.5000 1465614.1250 268 267.6000 2196968.2500 403 267.7000 2455326.5000 451 267.8000 2559937.5000 470 267.9000 2185477.2500 401 268.0000 5429879.0000 999 268.1000 2581203.2500 474 268.2000 1648023.6250 302 268.3000 1466274.5000 269 268.4000 1837565.5000 337 268.5000 1311999.5000 240 268.6000 641404.3750 117 268.7000 747072.3125 136 268.8000 541151.9375 98 268.9000 449484.9688 81 269.0000 469561.8438 85 269.1000 616176.1250 112 269.2000 554624.5625 101 269.3000 427823.0313 77 269.4000 486732.8750 88 269.5000 297851.5000 53 269.6000 124027.7422 21 269.7000 138557.0781 24 //