MassBank Record: CB000103



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

ACCESSION: CB000103
RECORD_TITLE: Boldine; 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: Formula(Parent): C19H21NO4
COMMENT: Bottle Name:Boldine hydrochloride
COMMENT: PRIME Parent Name:Boldine
COMMENT: PRIME in-house No.:V0322
COMMENT: SubCategory_DNP: Isoquinoline alkaloids, Benzylisoquinoline alkaloids

CH$NAME: 2,9-Dihydroxy-1,10-dimethoxyaporphine CH$NAME: 1,10-Dimethoxy-6aalpha-aporphine-2,9-diol CH$NAME: 2,6-Dihydroxy-3,5-dimethoxyaporphin CH$NAME: Boldine CH$COMPOUND_CLASS: Alkaloids CH$FORMULA: C19H21NO4 CH$EXACT_MASS: 327.38352000000003 CH$SMILES: COc1cc2c(cc1O)CC1c3c(cc(O)c(OC)c3-2)CCN1C CH$IUPAC: InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3 CH$LINK: CAS 476-70-0 CH$LINK: PUBCHEM CID:217564 CH$LINK: INCHIKEY LZJRNLRASBVRRX-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: splash10-004i-0097000000-1d38f83efbb7a5828265 PK$NUM_PEAK: 138 PK$PEAK: m/z int. rel.int. 100.4000 226859.9375 36 100.5000 621950.5625 101 100.6000 1738092.7500 284 204.5000 155542.3438 24 204.6000 244798.7344 39 204.8000 270831.8438 43 204.9000 310865.9375 50 205.0000 316116.3438 50 205.1000 313928.6563 50 205.2000 301896.5313 48 205.3000 304084.2500 48 224.7000 135415.9219 21 225.1000 162980.3906 25 232.5000 145916.6719 22 232.6000 154886.0625 24 232.7000 194920.1875 30 232.8000 234735.5000 37 232.9000 204327.0938 32 233.0000 186607.0781 29 233.1000 145697.9063 22 233.2000 146354.1875 23 233.3000 182669.3125 28 236.4000 301896.5938 48 236.5000 774649.0625 126 236.6000 791494.0000 128 236.7000 794119.1250 129 236.8000 881406.6875 143 236.9000 885781.9375 144 237.0000 1618428.2500 264 237.1000 824308.9375 134 237.2000 867405.7500 141 237.3000 714051.0000 116 237.4000 724332.9375 117 237.5000 223359.7031 35 237.6000 197764.1250 31 237.7000 153135.9375 24 237.8000 167355.7031 26 237.9000 517599.4063 83 238.0000 196889.0625 31 238.1000 152479.6250 24 238.2000 175450.0156 27 238.3000 135197.1406 21 252.5000 177418.9219 28 252.7000 167136.9375 26 252.8000 194263.8906 30 252.9000 207608.5781 33 253.0000 218328.0938 34 253.1000 212858.9688 33 264.4000 1033011.1875 168 264.5000 1781408.7500 291 264.6000 2162498.0000 353 264.7000 2359824.7500 386 264.8000 2502022.2500 409 264.9000 2188093.7500 358 265.0000 2401609.0000 393 265.1000 2062960.0000 337 265.2000 2261380.0000 370 265.3000 1924481.1250 314 265.4000 1727154.5000 282 265.5000 955130.7500 155 265.6000 895845.2500 146 265.7000 784931.0000 127 265.8000 745772.0625 121 265.9000 893876.4375 145 266.0000 879656.6250 143 266.1000 710769.5625 115 266.2000 887969.6875 144 266.3000 615606.5000 100 266.4000 415435.9688 67 266.5000 271050.6563 43 266.6000 277176.0625 44 266.8000 217015.4844 34 267.0000 167574.4688 26 267.2000 182231.7656 28 267.3000 134759.6094 21 267.4000 138041.1094 21 269.0000 161449.0156 25 281.5000 159042.6094 25 281.6000 279801.2500 44 281.7000 338211.6563 54 281.8000 373651.6875 60 281.9000 383496.0938 61 282.0000 243486.1563 38 282.1000 249392.8125 39 282.2000 207827.3281 33 282.3000 229047.5938 36 282.4000 197764.1250 31 296.4000 696987.3750 113 296.5000 1493950.5000 244 296.6000 1488481.3750 243 296.7000 2073679.6250 339 296.8000 2065584.8750 337 296.9000 2090086.6250 342 297.0000 1866508.2500 305 297.1000 1807441.7500 295 297.2000 6093279.0000 999 297.3000 937629.6250 152 297.5000 150291.9844 23 297.6000 189888.5469 30 297.8000 415435.9063 67 297.9000 258143.4375 41 298.0000 289426.9375 46 298.1000 338649.1875 54 298.2000 329461.0625 53 298.3000 245673.7813 39 298.4000 257268.3906 41 327.3000 341711.8750 55 327.4000 1265559.2500 206 327.5000 3226793.0000 528 327.6000 4093761.0000 670 327.7000 4176455.2500 684 327.8000 4171860.7500 683 327.9000 4474414.0000 733 328.0000 4475944.0000 733 328.1000 4384720.0000 718 328.2000 4304213.5000 705 328.3000 3882434.0000 636 328.4000 3867557.5000 633 328.5000 2078054.6250 340 328.6000 1746405.8750 285 328.7000 1681213.7500 274 328.8000 1539453.6250 251 328.9000 1676182.1250 274 329.0000 1383692.6250 226 329.1000 1248933.0000 203 329.2000 1281310.1250 209 329.3000 1178709.1250 192 329.4000 1026010.9375 167 329.5000 488503.6563 79 329.6000 287458.0938 46 329.7000 183544.3594 29 329.8000 247642.6875 39 329.9000 292489.6250 47 330.0000 241298.5000 38 330.1000 266456.5000 42 330.2000 332523.7188 53 330.3000 171949.7813 27 330.4000 140885.0469 22 //