MassBank Record: NGA00619



 Fagarine I; 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: NGA00619
RECORD_TITLE: Fagarine I; 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: SubCategory_DNP: Isoquinoline alkaloids, Morphine alkaloids, Cryptopine alkaloids

CH$NAME: Fagarine I CH$COMPOUND_CLASS: Alkaloids CH$FORMULA: C21H23NO5 CH$EXACT_MASS: 369.42116000000004 CH$SMILES: COc1ccc2c(c1OC)CN(C)CCc1cc3c(cc1C(=O)C2)OCO3 CH$IUPAC: InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3 CH$LINK: CAS 24240-04-8 CH$LINK: PUBCHEM CID:89017 CH$LINK: INCHIKEY HYBRYAPKQCZIAE-UHFFFAOYSA-N
AC$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$SPLASH: splash10-00di-0109000000-f52833a748d5bece8359 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 187.5 2.58 2 187.6 4.36 4 187.7 7.32 7 187.8 11.01 10 187.9 14.4 14 188.0 16.66 16 188.1 17.51 17 188.2 16.8 16 188.3 14.25 14 188.4 10.01 9 188.5 5.34 5 351.8 2.51 2 351.9 4.08 4 352.0 5.67 5 352.1 6.7 6 352.2 6.88 6 352.3 6.24 6 352.4 4.87 4 352.5 3.02 3 369.2 0.57 0 369.3 1.93 1 369.4 4.51 4 369.5 7.69 7 369.6 11.57 11 369.7 19.14 19 369.8 34.43 34 369.9 57.02 56 370.0 80.06 79 370.1 95.54 95 370.2 100.0 99 370.3 93.44 93 370.4 75.98 75 370.5 49.76 49 370.6 22.43 22 370.7 3.48 3 //