ACCESSION: MSBNK-RIKEN_NPDepo-NGA00294
RECORD_TITLE: Lysergol; 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: 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$SPLASH: splash10-0a4i-0090000000-d8f2b4f14a5b8b496616
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  196.7 2.55 2
  196.8 4.86 4
  196.9 7.96 7
  197.0 10.72 10
  197.1 12.22 12
  197.2 12.27 12
  197.3 10.84 10
  197.4 7.95 7
  197.5 4.23 4
  223.7 2.74 2
  223.8 4.2 4
  223.9 5.86 5
  224.0 7.52 7
  224.1 8.86 8
  224.2 9.32 9
  224.3 8.45 8
  224.4 6.26 6
  224.5 3.46 3
  239.5 2.12 2
  239.6 3.47 3
  239.7 6.06 6
  239.8 10.5 10
  239.9 16.31 16
  240.0 21.83 21
  240.1 25.26 25
  240.2 25.63 25
  240.3 22.83 22
  240.4 17.26 17
  240.5 10.21 10
  240.6 3.86 3
  254.3 1.62 1
  254.4 3.9 3
  254.5 7.03 7
  254.6 11.09 11
  254.7 18.48 18
  254.8 32.99 32
  254.9 54.96 54
  255.0 78.44 78
  255.1 95.08 94
  255.2 100.0 99
  255.3 92.43 92
  255.4 73.31 73
  255.5 46.33 46
  255.6 19.75 19
  255.7 2.3 2
//