ACCESSION: MSBNK-RIKEN_NPDepo-NGA01212
RECORD_TITLE: Papaveraldine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Isoquinoline alkaloids, Benzylisoquinoline alkaloids

CH$NAME: Papaveraldine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₀H₂₁NO₅
CH$EXACT_MASS: 355.3941
CH$SMILES: COc1ccc(C(=O)C2=NCCc3cc(OC)c(OC)cc32)cc1OC
CH$IUPAC: InChI=1S/C20H21NO5/c1-23-15-6-5-13(10-16(15)24-2)20(22)19-14-11-18(26-4)17(25-3)9-12(14)7-8-21-19/h5-6,9-11H,7-8H2,1-4H3
CH$LINK: CAS 522-57-6
CH$LINK: CHEMSPIDER 87524
CH$LINK: INCHIKEY BSYFCWAPBDZVAX-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:1279125

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$SPLASH: splash10-0a4i-0009000000-1a2cc7114f25bb39745e
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  355.3 0.61 0
  355.4 2.63 2
  355.5 6.0 5
  355.6 11.07 11
  355.7 19.89 19
  355.8 35.06 35
  355.9 56.07 56
  356.0 77.81 77
  356.1 93.79 93
  356.2 100.0 99
  356.3 94.45 94
  356.4 76.02 75
  356.5 47.78 47
  356.6 19.45 19
  356.7 2.26 2
//