MassBank Record: CB000069



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

ACCESSION: CB000069
RECORD_TITLE: Lysergol; 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, Ergot alkaloids, Clavine alkaloid

CH$NAME: Lysergol CH$COMPOUND_CLASS: Alkaloids CH$FORMULA: C16H18N2O CH$EXACT_MASS: 254.33466 CH$SMILES: CN1C[C@H](CO)C=C2c3cccc4[nH]cc(c34)C[C@H]21 CH$IUPAC: InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,10,15,17,19H,6,8-9H2,1H3/t10-,15-/m1/s1 CH$LINK: CAS 602-85-7 CH$LINK: PUBCHEM CID:14267 CH$LINK: INCHIKEY BIXJFIJYBLJTMK-MEBBXXQBSA-N
AC$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$SPLASH: splash10-0zfr-0190000000-1189371b40197bfde59e PK$NUM_PEAK: 137 PK$PEAK: m/z int. rel.int. 167.4000 252017.9844 29 167.5000 362525.9063 43 167.6000 381193.9063 45 167.7000 389194.4688 46 167.8000 377193.5938 44 167.9000 627211.4375 75 168.0000 351358.4063 41 168.1000 384860.8438 45 168.2000 343857.8750 40 168.3000 283520.2500 33 168.4000 278686.5938 32 181.5000 256351.6563 30 181.6000 413696.2188 49 181.7000 277353.1250 32 181.8000 363692.6250 43 181.9000 396028.2500 47 182.0000 303521.6563 35 182.1000 319022.7500 37 182.2000 267685.7813 31 182.3000 223515.9531 26 182.4000 213681.9375 24 192.1000 187013.3750 21 192.4000 187180.0313 21 193.4000 185179.9063 21 193.5000 295854.4688 34 193.6000 437197.9063 52 193.7000 464199.7813 55 193.8000 476033.9688 56 193.9000 535038.1875 64 194.0000 499869.0938 59 194.1000 495035.4063 59 194.2000 492201.8125 58 194.3000 441031.5000 52 194.4000 445198.4688 53 194.5000 306021.8438 36 196.4000 282353.4688 33 196.5000 646546.1875 77 196.6000 714217.6875 85 196.7000 860894.8125 103 196.8000 881562.9375 106 196.9000 825058.9375 99 197.0000 814891.5000 98 197.1000 755720.5000 90 197.2000 726051.8750 87 197.3000 662880.6875 79 197.4000 657046.9375 78 197.5000 401861.9688 47 209.7000 234350.0781 27 209.8000 210348.3594 24 209.9000 246850.9688 29 210.0000 246184.2656 28 210.1000 282686.8750 33 210.2000 236350.2500 27 212.1000 183346.4375 21 212.2000 208348.2188 24 212.3000 200014.3281 23 222.7000 208181.5156 24 222.8000 219182.3125 25 222.9000 234850.0781 27 223.0000 223182.5781 26 223.1000 239017.0469 28 223.2000 205181.3125 23 223.3000 196180.7031 22 223.4000 278353.2500 32 223.5000 353025.2188 41 223.6000 434531.0313 51 223.7000 618044.1250 74 223.8000 576874.5000 69 223.9000 591875.6250 70 224.0000 608376.8125 73 224.1000 606710.0625 72 224.2000 540538.6250 64 224.3000 499869.0938 59 224.4000 508869.5938 60 224.5000 273686.1875 32 238.8000 190846.9688 22 239.4000 544872.3125 65 239.5000 1300593.0000 157 239.6000 1543776.8750 186 239.7000 1836798.0000 222 239.8000 1781294.0000 215 239.9000 1855966.1250 224 240.0000 1955639.5000 236 240.1000 1916970.3750 232 240.2000 1988641.8750 240 240.3000 1758959.0000 212 240.4000 1649117.6250 199 240.5000 918065.4375 110 240.6000 470200.2500 56 240.7000 417529.7813 49 240.8000 379693.8438 45 240.9000 373860.0313 44 241.0000 373526.7188 44 241.1000 419863.4063 50 241.2000 314855.7813 37 241.3000 335023.9688 39 241.4000 243850.7344 28 254.2000 287187.1563 33 254.3000 443865.0000 52 254.4000 3947615.7500 479 254.5000 7112508.5000 864 254.6000 7881729.5000 957 254.7000 8221087.5000 999 254.8000 8196586.0000 996 254.9000 8078242.0000 981 255.0000 7947401.0000 965 255.1000 7618043.0000 925 255.2000 7645878.5000 929 255.3000 7232849.0000 878 255.4000 6878991.0000 835 255.5000 5102030.5000 619 255.6000 3579755.7500 434 255.7000 3147224.7500 381 255.8000 2851537.0000 345 255.9000 2852370.5000 345 256.0000 2872205.5000 348 256.1000 2986713.7500 362 256.2000 2995880.7500 363 256.3000 2729028.2500 330 256.4000 2471343.0000 299 256.5000 1483106.0000 179 256.6000 721051.4375 86 256.7000 520370.4375 62 256.8000 416196.4063 49 256.9000 427030.4375 50 257.0000 438197.9375 52 257.1000 411529.3750 49 257.2000 373526.7188 44 257.3000 378860.4375 45 257.4000 370693.1875 44 257.5000 203181.1563 23 272.8000 196514.0313 22 272.9000 190346.9375 22 273.0000 183013.0781 21 273.1000 200514.3125 23 273.2000 196014.0000 22 273.3000 192347.0781 22 //