MassBank Record: NGA00895



 Roemerine; 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: NGA00895
RECORD_TITLE: Roemerine; 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): 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$SPLASH: splash10-0002-0090000000-fa19be61b5e27009bb21 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 218.6 1.79 1 218.7 3.05 3 218.8 5.15 5 218.9 7.87 7 219.0 10.29 10 219.1 11.57 11 219.2 11.5 11 219.3 10.16 10 219.4 7.57 7 219.5 4.2 4 248.2 0.39 0 248.3 1.73 1 248.4 4.67 4 248.5 8.8 8 248.6 14.45 14 248.7 24.73 24 248.8 42.98 42 248.9 67.01 66 249.0 88.5 88 249.1 100.0 99 249.2 99.88 99 249.3 89.07 88 249.4 67.8 67 249.5 39.5 39 249.6 13.56 13 249.7 0.08 0 279.7 1.56 1 279.8 2.8 2 279.9 4.67 4 280.0 6.74 6 280.1 8.33 8 280.2 9.01 9 280.3 8.52 8 280.4 6.75 6 280.5 4.07 4 //