MassBank Record: CB000020



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

ACCESSION: CB000020
RECORD_TITLE: Bucharaine; 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 anthranilic acid, Quinoline alkaloids

CH$NAME: Bucharaine CH$COMPOUND_CLASS: Alkaloids CH$FORMULA: C19H25NO4 CH$EXACT_MASS: 331.41540000000003 CH$SMILES: C/C(=C\COc1cc(O)nc2ccccc12)CCC(O)C(C)(C)O CH$IUPAC: InChI=1S/C19H25NO4/c1-13(8-9-17(21)19(2,3)23)10-11-24-16-12-18(22)20-15-7-5-4-6-14(15)16/h4-7,10,12,17,21,23H,8-9,11H2,1-3H3,(H,20,22)/b13-10+ CH$LINK: CAS 21059-47-2 CH$LINK: PUBCHEM CID:4495379 CH$LINK: INCHIKEY PBWIOAMUZKICDN-JLHYYAGUSA-N
AC$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$SPLASH: splash10-03di-0905001000-7fa702884a3ba8bd6b81 PK$NUM_PEAK: 121 PK$PEAK: m/z int. rel.int. 143.5000 428326.8750 31 143.6000 461773.7500 34 143.7000 559780.7500 41 143.8000 733496.6250 55 143.9000 777314.6875 58 144.0000 984737.0000 74 144.1000 757091.0625 56 144.2000 778351.8750 58 144.3000 530223.0625 39 144.4000 356766.2188 26 152.5000 769795.6875 57 152.6000 591931.1250 44 152.7000 917324.8750 69 152.8000 975143.6875 73 152.9000 1006775.5625 76 153.0000 996404.5000 75 153.1000 1245829.7500 94 153.2000 2184933.5000 166 153.3000 318652.4375 23 153.4000 520889.0313 38 153.5000 366100.1250 27 161.3000 3398353.7500 259 161.4000 9367188.0000 716 161.5000 11611497.0000 887 161.6000 12676868.0000 969 161.7000 13061376.0000 999 161.8000 12348106.0000 944 161.9000 12511967.0000 956 162.0000 12691648.0000 970 162.1000 12456223.0000 952 162.2000 11397851.0000 871 162.3000 10490897.0000 802 162.4000 9109206.0000 696 162.5000 4547473.0000 347 162.6000 2857500.7500 217 162.7000 2505919.7500 190 162.8000 2789829.0000 212 162.9000 2864501.2500 218 163.0000 2991028.7500 227 163.1000 2736158.2500 208 163.2000 2739529.0000 208 163.3000 2447582.0000 186 163.4000 2067221.6250 157 163.5000 661417.5000 49 163.6000 490553.5625 36 163.7000 379064.1563 28 163.8000 371026.4688 27 163.9000 326949.2813 24 164.0000 429623.2813 31 164.1000 330579.1250 24 164.2000 325912.1875 23 164.3000 289353.9688 21 164.4000 375952.7500 27 313.8000 333949.8125 24 331.3000 318393.0938 23 331.4000 2863982.2500 218 331.5000 6251706.5000 477 331.6000 7172660.5000 548 331.7000 7022797.5000 536 331.8000 7197032.5000 550 331.9000 7392268.5000 564 332.0000 7701586.5000 588 332.1000 7404972.5000 565 332.2000 7167215.5000 547 332.3000 6803708.0000 519 332.4000 6858675.5000 524 332.5000 4236339.5000 323 332.6000 8568872.0000 655 332.7000 4765267.0000 363 332.8000 724681.3125 54 332.9000 752683.3125 56 333.0000 1420064.5000 107 333.1000 1521701.3750 115 333.2000 1904395.2500 144 333.3000 1686342.6250 128 333.4000 1713048.2500 130 333.5000 839541.3750 63 333.6000 650009.3750 48 333.7000 545261.1875 40 333.8000 454513.9375 33 333.9000 540594.1875 40 334.0000 562114.2500 42 334.1000 532815.7500 39 334.2000 414844.4375 30 334.3000 414844.4375 30 334.4000 415622.2813 30 662.4000 349247.1250 25 662.5000 937029.8125 70 662.6000 2140338.0000 162 662.7000 2334277.5000 177 662.8000 2502030.2500 190 662.9000 2824312.5000 215 663.0000 2753270.7500 209 663.1000 2109484.2500 160 663.2000 2732787.7500 208 663.3000 2384318.2500 181 663.4000 2089000.8750 158 663.5000 1272276.1250 96 663.6000 1098041.3750 83 663.7000 1131488.2500 85 663.8000 1083262.3750 81 663.9000 1095707.7500 82 664.0000 1140044.5000 86 664.1000 1005997.6875 76 664.2000 1062001.6250 80 664.3000 929510.7500 70 664.4000 824503.3125 62 664.5000 447254.1250 33 664.8000 313985.3438 23 664.9000 334986.8750 24 665.0000 348987.8125 25 665.1000 412510.9375 30 665.3000 1609856.0000 122 665.4000 847060.5000 63 993.8000 300502.9375 22 993.9000 350024.9688 25 994.0000 335764.7188 24 994.1000 405769.7500 30 994.2000 433512.4063 32 994.3000 349765.6563 25 994.4000 370767.1250 27 //