ACCESSION: MSBNK-RIKEN_NPDepo-NGA00295
RECORD_TITLE: Lysergol; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-0a4i-0090000000-47519e3d8d36700e284a
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  239.7 1.96 1
  239.8 3.53 3
  239.9 5.35 5
  240.0 6.84 6
  240.1 7.58 7
  240.2 7.53 7
  240.3 6.71 6
  240.4 5.14 5
  240.5 3.07 3
  254.3 1.89 1
  254.4 3.97 3
  254.5 7.06 7
  254.6 12.06 12
  254.7 21.48 21
  254.8 37.92 37
  254.9 60.32 60
  255.0 82.52 82
  255.1 96.98 96
  255.2 100.0 99
  255.3 92.09 91
  255.4 74.64 74
  255.5 49.85 49
  255.6 23.78 23
  255.7 4.83 4
//