ACCESSION: MSBNK-RIKEN_NPDepo-NGA00293
RECORD_TITLE: Lysergol; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
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: 254.3347
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: CHEMSPIDER 14267
CH$LINK: INCHIKEY BIXJFIJYBLJTMK-MEBBXXQBSA-N
CH$LINK: PUBCHEM CID:14987

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
//