ACCESSION: MSBNK-RIKEN_NPDepo-NGA01210
RECORD_TITLE: Papaveraldine; 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, 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$SPLASH: splash10-0a4i-0309000000-31a50a42b1b84ec63f02
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  189.3 0.82 0
  189.4 2.09 2
  189.5 4.07 4
  189.6 7.51 7
  189.7 13.53 13
  189.8 22.36 22
  189.9 32.49 32
  190.0 41.22 41
  190.1 46.3 46
  190.2 46.67 46
  190.3 41.74 41
  190.4 31.41 31
  190.5 17.82 17
  190.6 5.75 5
  190.7 0.0 0
  324.7 2.87 2
  324.8 4.98 4
  324.9 7.94 7
  325.0 10.93 10
  325.1 13.07 13
  325.2 13.9 13
  325.3 13.2 13
  325.4 10.76 10
  325.5 6.88 6
  325.6 2.86 2
  355.3 0.83 0
  355.4 3.01 3
  355.5 6.61 6
  355.6 11.74 11
  355.7 20.38 20
  355.8 35.35 35
  355.9 56.33 56
  356.0 78.06 77
  356.1 93.88 93
  356.2 100.0 99
  356.3 95.03 94
  356.4 78.02 77
  356.5 51.06 51
  356.6 22.61 22
  356.7 3.38 3
//