MassBank Record: NGA00620



 Fagarine I; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA00620
RECORD_TITLE: Fagarine I; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-000i-0923000000-aec18cb79be9f338671c PK$NUM_PEAK: 134 PK$PEAK: m/z int. rel.int. 148.7 3.05 3 148.8 4.48 4 148.9 6.05 6 149.0 7.31 7 149.1 7.72 7 149.2 7.08 7 149.3 5.6 5 149.4 3.67 3 150.7 2.28 2 150.8 3.62 3 150.9 5.13 5 151.0 6.2 6 151.1 6.62 6 151.2 6.46 6 151.3 5.61 5 151.4 3.97 3 151.5 1.96 1 164.6 2.23 2 164.7 3.88 3 164.8 6.71 6 164.9 9.74 9 165.0 11.61 11 165.1 12.02 12 165.2 11.6 11 165.3 10.58 10 165.4 8.57 8 165.5 5.75 5 180.5 2.16 2 180.6 3.53 3 180.7 5.79 5 180.8 9.01 9 180.9 12.49 12 181.0 15.02 15 181.1 15.9 15 181.2 15.24 15 181.3 13.32 13 181.4 10.07 10 181.5 5.85 5 181.6 1.96 1 187.2 2.11 2 187.3 3.69 3 187.4 6.53 6 187.5 11.31 11 187.6 20.14 20 187.7 35.4 35 187.8 56.56 56 187.9 78.44 78 188.0 94.17 94 188.1 100.0 99 188.2 96.05 95 188.3 83.1 83 188.4 61.94 61 188.5 37.17 37 188.6 17.9 17 188.8 16.1 16 188.9 25.39 25 189.0 32.81 32 189.1 36.2 36 189.2 35.77 35 189.3 31.68 31 189.4 23.95 23 189.5 14.29 14 189.6 6.25 6 190.8 3.12 3 190.9 4.56 4 191.0 5.59 5 191.1 6.02 6 191.2 5.72 5 191.3 4.58 4 205.4 1.96 1 205.5 3.66 3 205.6 6.35 6 205.7 10.14 10 205.8 14.6 14 205.9 19.04 19 206.0 22.84 22 206.1 25.35 25 206.2 25.68 25 206.3 22.94 22 206.4 17.0 16 206.5 9.33 9 206.6 2.75 2 289.5 3.22 3 289.6 5.24 5 289.7 9.15 9 289.8 15.07 15 289.9 21.65 21 290.0 26.59 26 290.1 28.23 28 290.2 26.25 26 290.3 21.11 21 290.4 13.84 13 290.5 6.57 6 305.7 2.14 2 305.8 3.54 3 305.9 5.17 5 306.0 6.5 6 306.1 7.01 7 306.2 6.52 6 306.3 5.19 5 306.4 3.43 3 335.7 1.76 1 335.8 3.41 3 335.9 5.48 5 336.0 7.21 7 336.1 8.02 8 336.2 7.82 7 336.3 6.69 6 336.4 4.8 4 351.6 2.49 2 351.7 4.17 4 351.8 7.07 7 351.9 11.05 11 352.0 15.15 15 352.1 18.11 18 352.2 19.07 19 352.3 17.52 17 352.4 13.38 13 352.5 7.67 7 352.6 2.5 2 369.4 2.1 2 369.5 3.07 3 369.6 4.41 4 369.7 7.49 7 369.8 13.53 13 369.9 21.9 21 370.0 30.12 30 370.1 35.63 35 370.2 37.3 37 370.3 34.84 34 370.4 28.02 27 370.5 17.79 17 370.6 7.39 7 370.7 0.62 0 //