MassBank Record: NGA02781



 N-(2-Hydroxyethyl)cytisine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
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: 234.30060999999998 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: PUBCHEM CID:3001532 CH$LINK: INCHIKEY YACCDFQYQYSQKW-UHFFFAOYSA-N
AC$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 //