MassBank Record: NGA00293



 Lysergol; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA00293
RECORD_TITLE: Lysergol; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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: Agilent 6410 Triple Quadrupole LC/MS system AC$INSTRUMENT_TYPE: LC-ESI-QQQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0007-0960000000-0b03fd556e60931ac556 PK$NUM_PEAK: 230 PK$PEAK: m/z int. rel.int. 143.6 2.03 2 143.7 3.5 3 143.8 5.6 5 143.9 7.72 7 144.0 9.01 9 144.1 9.06 9 144.2 7.96 7 144.3 5.94 5 144.4 3.39 3 153.7 3.19 3 153.8 5.15 5 153.9 6.85 6 154.0 7.96 7 154.1 8.79 8 154.2 9.18 9 154.3 8.24 8 154.4 5.62 5 154.5 2.5 2 164.7 2.4 2 164.8 3.61 3 164.9 4.72 4 165.0 5.7 5 165.1 6.33 6 165.2 6.08 6 165.3 4.65 4 165.4 2.57 2 166.5 2.55 2 166.6 3.8 3 166.7 5.78 5 166.8 8.37 8 166.9 10.68 10 167.0 11.87 11 167.1 11.95 11 167.2 11.49 11 167.6 8.42 8 167.7 12.57 12 167.8 20.03 20 167.9 28.37 28 168.0 35.38 35 168.1 40.07 40 168.2 41.35 41 168.3 37.33 37 168.4 27.37 27 168.5 14.47 14 168.6 3.94 3 179.5 5.27 5 179.6 6.76 6 179.7 10.09 10 179.8 15.41 15 179.9 21.84 21 180.0 27.83 27 180.1 31.15 31 180.2 29.76 29 180.3 23.56 23 180.4 15.06 15 180.5 7.62 7 181.4 7.37 7 181.5 8.55 8 181.6 10.79 10 181.7 16.35 16 181.8 27.22 27 181.9 42.27 42 182.0 56.89 56 182.1 65.75 65 182.2 65.49 65 182.3 55.17 55 182.4 37.03 36 182.5 17.32 17 182.6 3.53 3 190.6 2.19 2 190.7 3.79 3 190.8 5.34 5 190.9 6.47 6 191.0 7.19 7 191.1 7.56 7 191.2 7.51 7 191.3 6.96 6 191.4 6.05 6 191.5 5.29 5 191.6 5.9 5 191.7 9.29 9 191.8 15.67 15 191.9 23.15 23 192.0 28.92 28 192.1 31.21 31 192.2 29.65 29 192.3 24.42 24 192.4 16.49 16 192.5 8.69 8 192.7 5.54 5 192.8 9.62 9 192.9 13.9 13 193.0 17.07 17 193.1 19.4 19 193.2 20.76 20 193.3 19.82 19 193.4 15.83 15 193.7 11.1 11 193.8 18.18 18 193.9 26.04 26 194.0 31.82 31 194.1 35.39 35 194.2 37.24 37 194.3 35.27 35 194.4 26.88 26 194.5 14.19 14 194.6 3.67 3 195.7 2.66 2 195.8 4.37 4 195.9 5.8 5 196.0 6.39 6 196.1 6.03 6 196.2 5.33 5 196.3 5.44 5 196.4 7.04 7 196.5 9.97 9 196.6 14.67 14 196.7 23.68 23 196.8 39.44 39 196.9 59.9 59 197.0 78.52 78 197.1 89.81 89 197.2 92.46 92 197.3 85.81 85 197.4 67.99 67 197.5 41.18 41 197.6 15.03 15 197.7 0.83 0 205.6 1.93 1 205.7 3.61 3 205.8 6.61 6 205.9 9.95 9 206.0 12.29 12 206.1 12.71 12 206.2 11.24 11 206.3 8.64 8 206.4 5.77 5 206.7 2.45 2 206.8 4.6 4 206.9 7.49 7 207.0 9.51 9 207.1 9.68 9 207.2 8.21 8 207.3 5.95 5 207.4 3.65 3 208.6 3.32 3 208.7 5.13 5 208.8 8.58 8 208.9 12.36 12 209.0 14.97 14 209.1 16.29 16 209.2 16.73 16 209.3 15.48 15 209.4 11.57 11 209.5 6.21 6 220.7 2.2 2 220.8 4.12 4 220.9 6.35 6 221.0 7.78 7 221.1 7.95 7 221.2 7.18 7 221.3 5.82 5 221.4 3.97 3 222.5 4.88 4 222.6 6.14 6 222.7 9.69 9 222.8 16.82 16 222.9 26.62 26 223.0 36.06 36 223.1 42.22 42 223.2 43.51 43 223.3 39.24 39 223.4 30.06 30 223.5 19.15 19 223.6 11.03 11 223.8 10.33 10 223.9 14.54 14 224.0 19.11 19 224.1 23.02 22 224.2 24.84 24 224.3 22.67 22 224.4 16.25 16 224.5 8.14 8 224.6 2.05 2 236.7 2.0 1 236.8 3.46 3 236.9 4.68 4 237.0 5.11 5 237.1 5.01 5 237.2 4.89 4 237.3 4.66 4 237.4 3.74 3 237.5 2.16 2 238.5 2.28 2 238.6 3.07 3 238.7 4.95 4 238.8 8.83 8 238.9 14.16 14 239.0 18.97 18 239.1 21.5 21 239.2 21.56 21 239.3 19.93 19 239.5 15.74 15 239.6 17.48 17 239.7 26.52 26 239.8 44.25 44 239.9 66.97 66 240.0 87.31 87 240.1 99.06 98 240.2 100.0 99 240.3 89.94 89 240.4 69.22 69 240.5 41.61 41 240.6 15.89 15 240.7 1.22 1 254.3 1.97 1 254.4 3.48 3 254.5 5.03 5 254.6 6.25 6 254.7 8.23 8 254.8 13.12 13 254.9 21.32 21 255.0 30.04 30 255.1 35.5 35 255.2 36.16 36 255.3 32.45 32 255.4 24.91 24 255.5 14.76 14 255.6 5.26 5 255.7 0.06 0 //