ACCESSION: MSBNK-RIKEN_NPDepo-NGA01073
RECORD_TITLE: alpha-Dihydrolysergol; 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: SubCategory_DNP: : Alkaloids derived from tryptophan, Ergot alkaloids, Clavine alkaloid

CH$NAME: alpha-Dihydrolysergol
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₆H₂₀N₂O
CH$EXACT_MASS: 256.3506
CH$SMILES: CN1C[C@H](CO)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
CH$IUPAC: InChI=1S/C16H20N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-4,7,10,13,15,17,19H,5-6,8-9H2,1H3/t10-,13-,15-/m1/s1
CH$LINK: CAS 18051-16-6
CH$LINK: CHEMSPIDER 4438476
CH$LINK: INCHIKEY UFKTZIXVYHGAES-WDBKCZKBSA-N
CH$LINK: COMPTOX DTXSID20939343
CH$LINK: PUBCHEM CID:5274124

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$SPLASH: splash10-0a4i-0950000000-6352476b6e45cc142a4c
PK$NUM_PEAK: 176
PK$PEAK: m/z int. rel.int.
  129.6 2.54 2
  129.7 4.44 4
  129.8 7.42 7
  129.9 10.39 10
  130.0 12.13 12
  130.1 12.34 12
  130.2 11.54 11
  130.3 9.95 9
  130.4 7.37 7
  130.5 4.08 4
  153.5 3.16 3
  153.6 4.66 4
  153.7 7.65 7
  153.8 12.33 12
  153.9 17.72 17
  154.0 22.04 22
  154.1 23.93 23
  154.2 23.08 23
  154.3 19.79 19
  154.4 14.58 14
  154.5 8.9 8
  154.8 6.4 6
  154.9 9.29 9
  155.0 11.37 11
  155.1 12.16 12
  155.2 11.94 11
  155.3 10.81 10
  155.4 8.59 8
  155.8 4.93 4
  155.9 7.33 7
  156.0 9.21 9
  156.1 10.13 10
  156.2 10.24 10
  156.3 9.37 9
  156.4 7.11 7
  156.5 3.86 3
  164.7 2.69 2
  164.8 3.81 3
  164.9 5.21 5
  165.0 6.62 6
  165.1 7.57 7
  165.2 7.54 7
  165.3 6.39 6
  165.4 4.49 4
  166.5 4.43 4
  166.6 5.98 5
  166.7 9.18 9
  166.8 14.19 14
  166.9 19.93 19
  167.0 24.62 24
  167.1 27.12 27
  167.2 27.41 27
  167.3 25.45 25
  167.4 20.64 20
  167.5 13.64 13
  167.8 8.84 8
  167.9 13.92 13
  168.0 18.34 18
  168.1 20.65 20
  168.2 20.59 20
  168.3 18.38 18
  168.4 14.2 14
  168.5 8.74 8
  168.6 3.66 3
  169.5 2.65 2
  169.6 3.89 3
  169.7 6.54 6
  169.8 11.12 11
  169.9 17.11 17
  170.0 22.81 22
  170.1 26.45 26
  170.2 27.21 27
  170.3 24.93 24
  170.4 19.5 19
  170.5 11.82 11
  170.6 4.5 4
  178.7 2.54 2
  178.8 4.16 4
  178.9 5.84 5
  179.0 7.22 7
  179.1 8.11 8
  179.2 8.38 8
  179.3 7.75 7
  179.7 5.05 5
  179.8 8.65 8
  179.9 12.73 12
  180.0 15.73 15
  180.1 17.18 17
  180.2 17.35 17
  180.3 15.99 15
  180.4 12.59 12
  180.5 7.84 7
  180.8 3.71 3
  180.9 5.85 5
  181.0 7.84 7
  181.1 9.18 9
  181.2 9.71 9
  181.3 9.5 9
  181.4 8.88 8
  181.5 8.68 8
  181.6 10.47 10
  181.7 16.0 15
  181.8 25.49 25
  181.9 36.57 36
  182.0 45.88 45
  182.1 51.55 51
  182.2 53.06 53
  182.3 49.2 49
  182.4 38.57 38
  182.5 23.01 22
  182.6 8.39 8
  182.7 0.76 0
  183.8 2.74 2
  183.9 3.96 3
  184.0 5.09 5
  184.1 5.85 5
  184.2 5.86 5
  184.3 4.87 4
  184.4 3.13 3
  191.7 3.35 3
  191.8 5.21 5
  191.9 7.27 7
  192.0 9.12 9
  192.1 10.58 10
  192.2 11.32 11
  192.3 10.81 10
  192.4 8.81 8
  192.7 7.29 7
  192.8 12.1 12
  192.9 17.75 17
  193.0 22.19 22
  193.1 24.6 24
  193.2 25.08 25
  193.3 23.22 23
  193.4 18.19 18
  193.5 10.76 10
  193.6 3.87 3
  195.7 2.9 2
  195.8 4.9 4
  195.9 7.44 7
  196.0 9.78 9
  196.1 11.12 11
  196.2 11.08 11
  196.3 9.68 9
  196.4 7.19 7
  196.5 4.2 4
  207.4 4.25 4
  207.5 5.66 5
  207.6 8.58 8
  207.7 14.53 14
  207.8 24.3 24
  207.9 36.76 36
  208.0 49.05 49
  208.1 57.87 57
  208.2 60.69 60
  208.3 55.92 55
  208.4 43.23 43
  208.5 25.49 25
  208.6 9.05 9
  208.7 0.52 0
  256.3 1.35 1
  256.4 2.9 2
  256.5 5.48 5
  256.6 9.3 9
  256.7 16.31 16
  256.8 29.76 29
  256.9 50.57 50
  257.0 74.0 73
  257.1 92.16 92
  257.2 99.98 99
  257.3 96.56 96
  257.4 81.77 81
  257.5 56.68 56
  257.6 27.92 27
  257.7 5.95 5
  257.8 0.0 0
//