MassBank Record: MSBNK-RIKEN_NPDepo-NGA00294
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
//
system version 2.2.8-SNAPSHOT