ACCESSION: MSBNK-RIKEN_NPDepo-NGA00618
RECORD_TITLE: Fagarine I; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
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: 369.4212
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: CHEMSPIDER 89017
CH$LINK: INCHIKEY HYBRYAPKQCZIAE-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:98570

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$SPLASH: splash10-00di-0009000000-ca3773358553ca11df72
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  369.3 1.49 1
  369.4 3.59 3
  369.5 6.88 6
  369.6 12.12 12
  369.7 21.51 21
  369.8 37.2 37
  369.9 58.26 58
  370.0 79.61 79
  370.1 94.9 94
  370.2 100.0 99
  370.3 93.22 93
  370.4 74.51 74
  370.5 47.46 47
  370.6 20.65 20
  370.7 2.95 2
//