MassBank Record: CB000105



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

ACCESSION: CB000105
RECORD_TITLE: Berberine; 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: Isoquinoline alkaloids, Benzylisoquinoline alkaloids

CH$NAME: Berberine CH$COMPOUND_CLASS: Alkaloids CH$FORMULA: [C20H18NO4]+ CH$EXACT_MASS: 336.37076 CH$SMILES: COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2 CH$IUPAC: InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 CH$LINK: CAS 2086-83-1 CH$LINK: PUBCHEM CID:2263 CH$LINK: INCHIKEY YBHILYKTIRIUTE-UHFFFAOYSA-N
AC$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]+
PK$SPLASH: splash10-000i-0019000000-29e1ee4db5a15ef9fb94 PK$NUM_PEAK: 189 PK$PEAK: m/z int. rel.int. 274.5000 296625.8438 23 274.6000 306882.3750 24 274.7000 337163.5625 27 274.8000 355234.6250 28 274.9000 337326.3750 27 275.0000 412215.4688 33 275.1000 413680.7188 33 275.2000 314371.2813 25 275.3000 275624.3125 22 275.4000 338791.5938 27 277.4000 509896.8750 41 277.5000 801475.8750 66 277.6000 882714.1875 73 277.7000 1236972.1250 103 277.8000 1251787.2500 104 277.9000 1162408.5000 96 278.0000 1114870.2500 92 278.1000 1107218.6250 92 278.2000 919507.5000 76 278.3000 828501.0625 68 278.4000 550760.2500 45 279.1000 278554.7500 22 290.7000 319743.7813 25 291.0000 288485.7188 23 291.1000 548806.6250 45 291.2000 434845.0000 35 291.3000 1150361.2500 95 291.4000 2471990.2500 206 291.5000 3234882.0000 271 291.6000 4058824.5000 340 291.7000 4008355.5000 336 291.8000 3934606.5000 329 291.9000 4323378.5000 362 292.0000 4770922.0000 400 292.1000 4163506.7500 349 292.2000 3410057.5000 285 292.3000 3165202.7500 265 292.4000 2135641.0000 178 292.5000 1362981.1250 113 292.6000 1203597.7500 100 292.7000 1123987.2500 93 292.8000 1205877.0000 100 292.9000 1087519.5000 90 293.0000 1250322.0000 104 293.1000 1209784.1250 100 293.2000 1053656.5000 87 293.3000 1055121.7500 87 293.4000 848851.3125 70 293.5000 278717.5625 22 293.9000 290439.3438 23 294.0000 687351.5625 56 303.3000 311278.0313 25 303.4000 572738.6250 47 303.5000 1141407.1250 94 303.6000 1182758.7500 98 303.7000 1398797.5000 116 303.8000 1331397.3750 110 303.9000 1352073.2500 112 304.0000 1419636.2500 118 304.1000 1517643.2500 126 304.2000 1335630.1250 111 304.3000 1151663.6250 95 304.4000 855688.8750 70 304.5000 612788.0000 50 304.6000 454869.6875 37 304.7000 553202.3125 45 304.8000 530247.1250 43 304.9000 470010.2813 38 305.0000 427518.8438 34 305.1000 427681.6563 34 305.2000 510873.6563 41 305.3000 856828.5625 71 305.4000 1633070.2500 136 305.5000 1801082.0000 150 305.6000 2144594.7500 179 305.7000 2236903.7500 187 305.8000 2374471.5000 198 305.9000 2222251.5000 185 306.0000 2044634.3750 170 306.1000 2318305.0000 193 306.2000 1853993.0000 154 306.3000 1768196.0000 147 306.4000 1057075.3750 87 306.5000 1991072.2500 166 306.6000 526014.2500 43 306.7000 416773.9063 34 306.8000 456986.1250 37 306.9000 381771.3125 31 307.0000 507292.0625 41 307.1000 518688.2500 42 307.2000 374445.3438 30 307.3000 403587.0313 32 307.4000 287834.5000 23 317.4000 263576.9688 21 317.5000 393493.0938 32 317.6000 373305.7188 30 317.7000 386492.7188 31 317.8000 427356.0625 34 317.9000 513804.1250 42 318.0000 540829.3125 44 318.1000 393493.0938 32 318.2000 400656.5313 32 318.3000 415634.3750 33 319.2000 281159.5938 22 319.3000 2052774.6250 171 319.4000 4216743.5000 353 319.5000 4983379.0000 418 319.6000 5322985.0000 446 319.7000 8831048.0000 741 319.8000 10151700.0000 852 319.9000 2756406.2500 230 320.0000 929112.8750 77 320.1000 1122033.7500 93 320.2000 2749893.7500 230 320.3000 3672657.7500 307 320.4000 4080966.0000 342 320.5000 4565465.0000 382 320.6000 5573537.0000 467 320.7000 5737154.0000 481 320.8000 5724455.5000 480 320.9000 6295729.0000 528 321.0000 6038989.5000 506 321.1000 5966541.5000 500 321.2000 5429294.5000 455 321.3000 4928840.5000 413 321.4000 3160970.0000 264 321.5000 2193435.7500 183 321.6000 1924323.7500 160 321.7000 2440895.2500 204 321.8000 1712354.8750 142 321.9000 2172922.7500 181 322.0000 2117081.5000 177 322.1000 2070357.0000 173 322.2000 1932951.8750 161 322.3000 1753706.6250 146 322.4000 1203434.7500 100 322.5000 612136.7500 50 322.6000 424588.5000 34 322.7000 453892.9063 37 322.8000 430449.3750 35 323.0000 363049.1875 29 323.2000 411401.4375 33 323.3000 269763.4688 21 335.2000 500291.4688 41 335.3000 3405987.2500 285 335.4000 7739297.0000 649 335.5000 10485773.0000 880 335.6000 11399092.0000 957 335.7000 11722742.0000 984 335.8000 11535683.0000 969 335.9000 11599665.0000 974 336.0000 11891733.0000 999 336.1000 11482284.0000 964 336.2000 11749771.0000 987 336.3000 10678856.0000 897 336.4000 9854099.0000 827 336.5000 6675546.0000 560 336.6000 6692641.0000 561 336.7000 6370455.0000 534 336.8000 5169623.5000 433 336.9000 5796413.5000 486 337.0000 5470972.0000 459 337.1000 5253305.5000 440 337.2000 5612773.0000 470 337.3000 5277888.0000 442 337.4000 4128992.5000 346 337.5000 2113337.0000 176 337.6000 1882320.5000 157 337.7000 1747194.1250 145 337.8000 1439823.7500 120 337.9000 1555901.8750 129 338.0000 1662700.0000 138 338.1000 1645768.7500 137 338.2000 1537667.7500 128 338.3000 1516340.7500 126 338.4000 1111777.0000 92 338.5000 367119.2500 29 338.6000 283601.6563 22 338.7000 281159.6250 22 351.5000 320557.8438 25 351.6000 410913.0313 33 351.7000 519827.7500 42 351.8000 454218.4375 37 351.9000 582669.5000 47 352.0000 518362.5313 42 352.1000 518362.5313 42 352.2000 412378.2500 33 352.3000 421006.8438 34 352.4000 332279.5313 26 //