ACCESSION: MSBNK-RIKEN_NPDepo-NGA01074
RECORD_TITLE: alpha-Dihydrolysergol; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-0a4i-0090000000-79eb517e717fd0f08c79
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  207.7 1.77 1
  207.8 2.99 2
  207.9 4.55 4
  208.0 6.09 6
  208.1 7.19 7
  208.2 7.5 7
  208.3 6.81 6
  208.4 5.14 5
  208.5 2.91 2
  256.3 0.52 0
  256.4 1.95 1
  256.5 4.75 4
  256.6 9.31 9
  256.7 17.35 17
  256.8 31.66 31
  256.9 52.73 52
  257.0 75.71 75
  257.1 93.01 92
  257.2 100.0 99
  257.3 96.22 96
  257.4 81.84 81
  257.5 57.62 57
  257.6 29.35 29
  257.7 7.11 7
  257.8 0.01 0
//