MassBank Record: NGA00894



 Roemerine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA00894
RECORD_TITLE: Roemerine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant
COMMENT: Formula(Parent): C18H17NO2
COMMENT: Bottle Name:Remerine hydrochloride
COMMENT: PRIME Parent Name:Remerine
COMMENT: PRIME in-house No.:V0353
COMMENT: SubCategory_DNP: Isoquinoline alkaloids, Aporphine alkaloids

CH$NAME: Remerin CH$NAME: Aporheine CH$NAME: Roemerine CH$COMPOUND_CLASS: Alkaloids CH$FORMULA: C18H17NO2 CH$EXACT_MASS: 279.34169 CH$SMILES: CN1CCc2cc3c(c4c2[C@H]1Cc1ccccc1-4)OCO3 CH$IUPAC: InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3/t14-/m1/s1 CH$LINK: CAS 548-08-3 CH$LINK: PUBCHEM CID:106490 CH$LINK: INCHIKEY JCTYWRARKVGOBK-CQSZACIVSA-N
AC$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$SPLASH: splash10-0002-0090000000-69af31b380f596bca36e PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 218.8 2.34 2 218.9 3.53 3 219.0 4.59 4 219.1 5.18 5 219.2 5.16 5 219.3 4.55 4 219.4 3.39 3 248.3 1.46 1 248.4 3.73 3 248.5 7.54 7 248.6 13.94 13 248.7 25.63 25 248.8 44.82 44 248.9 68.72 68 249.0 89.37 89 249.1 100.0 99 249.2 99.95 99 249.3 90.94 90 249.4 72.44 72 249.5 45.56 45 249.6 18.34 18 249.7 0.92 0 279.4 0.99 0 279.5 2.38 2 279.6 4.63 4 279.7 8.53 8 279.8 15.37 15 279.9 25.3 25 280.0 35.96 35 280.1 43.88 43 280.2 46.89 46 280.3 44.36 44 280.4 36.05 36 280.5 23.16 23 280.6 9.82 9 280.7 1.0 0 //