MassBank Record: NGA00893



 Roemerine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA00893
RECORD_TITLE: Roemerine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-001i-0090000000-bb5c341e6801b465f2cf PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 248.4 2.2 2 248.5 3.85 3 248.6 5.94 5 248.7 9.94 9 248.8 17.63 17 248.9 28.37 28 249.0 38.33 38 249.1 43.63 43 249.2 43.43 43 249.3 38.72 38 249.4 29.97 29 249.5 18.19 18 249.6 6.86 6 249.7 0.3 0 279.3 0.76 0 279.4 2.41 2 279.5 5.18 5 279.6 9.83 9 279.7 18.54 18 279.8 33.69 33 279.9 54.97 54 280.0 77.47 77 280.1 94.06 93 280.2 100.0 99 280.3 93.88 93 280.4 75.83 75 280.5 48.74 48 280.6 20.92 20 280.7 2.27 2 //