MassBank Record: NGA02782



 N-(2-Hydroxyethyl)cytisine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 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$SPLASH: splash10-000i-6090000000-b1119d7a2beb83cb36f7 PK$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 //