ACCESSION: MSBNK-RIKEN_NPDepo-NGA02782
RECORD_TITLE: N-(2-Hydroxyethyl)cytisine; 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: 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$SPLASH: splash10-000i-6090000000-b1119d7a2beb83cb36f7
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  87.3 0.89 0
  87.4 2.76 2
  87.5 6.76 6
  87.6 13.72 13
  87.7 24.28 24
  87.8 38.03 37
  87.9 52.45 52
  88.0 63.43 63
  88.1 68.06 67
  88.2 66.15 66
  88.3 58.24 58
  88.4 44.12 44
  88.5 25.64 25
  88.6 8.73 8
  88.7 0.04 0
  234.3 0.25 0
  234.4 2.13 2
  234.5 6.51 6
  234.6 13.81 13
  234.7 24.68 24
  234.8 40.47 40
  234.9 60.92 60
  235.0 81.62 81
  235.1 95.9 95
  235.2 100.0 99
  235.3 94.03 93
  235.4 78.34 78
  235.5 53.76 53
  235.6 26.18 26
  235.7 5.36 5
  235.8 0.0 0
//