ACCESSION: MSBNK-RIKEN_NPDepo-NGA00296
RECORD_TITLE: Lysergol; 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: 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$SPLASH: splash10-0a4i-0090000000-661806ef41e9dbdd78ec
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  254.3 1.35 1
  254.4 3.53 3
  254.5 6.53 6
  254.6 10.55 10
  254.7 18.12 18
  254.8 32.87 32
  254.9 54.95 54
  255.0 78.49 78
  255.1 95.2 95
  255.2 100.0 99
  255.3 92.12 92
  255.4 73.08 73
  255.5 46.86 46
  255.6 21.08 21
  255.7 3.76 3
//