MassBank Record: CB000061



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

ACCESSION: CB000061
RECORD_TITLE: harmine; 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$NAME: harmine CH$COMPOUND_CLASS: Alkaloids CH$FORMULA: C13H12N2O CH$EXACT_MASS: 212.25339 CH$SMILES: COc1ccc2c(c1)[nH]c1c(C)nccc12 CH$IUPAC: InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 CH$LINK: CAS 442-51-3 CH$LINK: PUBCHEM CID:4444445 CH$LINK: INCHIKEY BXNJHAXVSOCGBA-UHFFFAOYSA-N
AC$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$SPLASH: splash10-03di-0890000000-72a198acd64792b09c65 PK$NUM_PEAK: 92 PK$PEAK: m/z int. rel.int. 168.4000 582847.9375 43 168.5000 801670.1875 60 168.6000 959745.9375 72 168.7000 1097272.0000 82 168.8000 1308415.7500 99 168.9000 1105627.2500 83 169.0000 1260315.7500 95 169.1000 993845.1250 75 169.2000 1192794.7500 90 169.3000 1063172.7500 80 169.4000 2197253.7500 167 169.5000 3666229.2500 279 169.6000 4668205.0000 356 169.7000 4969000.0000 379 169.8000 4866928.5000 371 169.9000 5302766.0000 404 170.0000 4899447.0000 373 170.1000 4429059.0000 337 170.2000 4067065.0000 310 170.3000 3599386.2500 274 170.4000 3427986.0000 261 170.5000 1931686.2500 146 170.6000 942131.8750 71 170.7000 930840.6875 70 170.8000 945067.5000 71 170.9000 1106079.0000 83 171.0000 945519.1250 71 171.1000 890418.5000 67 171.2000 768700.1250 57 171.3000 763054.5625 57 171.4000 725793.6875 54 171.5000 313441.7813 22 197.2000 308699.5000 22 197.3000 844802.2500 63 197.4000 6210346.5000 473 197.5000 8338274.0000 636 197.6000 8894699.0000 679 197.7000 9169526.0000 700 197.8000 9132717.0000 697 197.9000 9386090.0000 716 198.0000 9213789.0000 703 198.1000 8029121.5000 613 198.2000 8386148.0000 640 198.3000 7624221.0000 582 198.4000 6109855.5000 466 198.5000 3357304.2500 255 198.6000 2480661.0000 188 198.7000 1979109.2500 150 198.8000 2185285.2500 166 198.9000 2336360.5000 177 199.0000 2203802.7500 167 199.1000 1757351.3750 133 199.2000 1977528.6250 150 199.3000 1634503.7500 124 199.4000 1492235.8750 113 199.5000 646530.0000 48 199.6000 336249.8438 24 200.0000 376672.0938 27 200.1000 439224.9375 32 212.2000 315248.3125 23 212.3000 454580.8438 33 212.4000 7768521.5000 593 212.5000 10844451.0000 828 212.6000 11342616.0000 866 212.7000 12917503.0000 986 212.8000 12795559.0000 977 212.9000 12756944.0000 974 213.0000 12546251.0000 958 213.1000 12819272.0000 979 213.2000 13075580.0000 999 213.3000 12156029.0000 928 213.4000 12550090.0000 958 213.5000 7647933.5000 583 213.6000 5572397.0000 425 213.7000 5241342.5000 399 213.8000 5515265.5000 420 213.9000 5612819.0000 428 214.0000 5452486.0000 415 214.1000 5246536.0000 400 214.2000 5739958.0000 437 214.3000 5387450.0000 411 214.4000 5022971.0000 383 214.5000 2189576.0000 166 214.6000 1080561.0000 81 214.7000 816348.5000 61 214.8000 952971.2500 71 214.9000 724213.0000 54 215.0000 745892.0625 56 215.1000 695533.4375 52 215.2000 828317.2500 62 215.3000 651498.1250 48 215.4000 670467.2500 50 //