ACCESSION: MSBNK-RIKEN_NPDepo-NGA00619
RECORD_TITLE: Fagarine I; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-00di-0109000000-f52833a748d5bece8359
PK$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
//