ACCESSION: MSBNK-RIKEN_NPDepo-NGA02781
RECORD_TITLE: N-(2-Hydroxyethyl)cytisine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: Formula(Parent): C13H18N2O2
COMMENT: Bottle Name:12-(3-hydroxyethyl)cytisine
COMMENT: PRIME Parent Name:12-(3-hydroxyethyl)cytisine
COMMENT: PRIME in-house No.:V0330
COMMENT: SubCategory_DNP: Alkaloids derived from lysine, More complex lysine-derived alkaloids, Cytisine alkaloids

CH$NAME: N-(2-Hydroxyethyl)cytisin
CH$NAME: (1S,9R)-11-(2-hydroxyethyl)-7,11-diazatricyclo(7.3.1.0(2,7))trideca-2,4-dien-6-one
CH$NAME: N-(2-Hydroxyethyl)cytisine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₃H₁₈N₂O₂
CH$EXACT_MASS: 234.3006
CH$SMILES: O=c1cccc2n1CC1CC2CN(CCO)C1
CH$IUPAC: InChI=1S/C13H18N2O2/c16-5-4-14-7-10-6-11(9-14)12-2-1-3-13(17)15(12)8-10/h1-3,10-11,16H,4-9H2
CH$LINK: CAS 329221-11-6
CH$LINK: CHEMSPIDER 3001532
CH$LINK: INCHIKEY YACCDFQYQYSQKW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70396220
CH$LINK: PUBCHEM CID:3773003

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$SPLASH: splash10-000i-9000000000-9c65c3964ceb5fe66d9d
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  87.2 0.28 0
  87.3 1.54 1
  87.4 5.32 5
  87.5 12.05 12
  87.6 21.59 21
  87.7 34.75 34
  87.8 52.52 52
  87.9 73.02 72
  88.0 90.63 90
  88.1 100.0 99
  88.2 99.03 98
  88.3 87.21 87
  88.4 64.67 64
  88.5 36.06 36
  88.6 11.31 11
  88.7 0.0 0
  234.6 1.65 1
  234.7 2.64 2
  234.8 4.0 3
  234.9 5.84 5
  235.0 7.83 7
  235.1 9.32 9
  235.2 9.88 9
  235.3 9.4 9
  235.4 7.87 7
  235.5 5.37 5
  235.6 2.57 2
//