ACCESSION: MSBNK-RIKEN_NPDepo-NGA01076
RECORD_TITLE: alpha-Dihydrolysergol; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-0a4i-0090000000-db005ca602a99caba816
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  256.3 0.76 0
  256.4 2.2 2
  256.5 4.79 4
  256.6 8.74 8
  256.7 15.86 15
  256.8 29.69 29
  256.9 51.32 51
  257.0 75.37 75
  257.1 93.16 93
  257.2 100.0 99
  257.3 96.25 96
  257.4 82.28 82
  257.5 58.22 58
  257.6 29.62 29
  257.7 7.05 7
  257.8 0.02 0
//