ACCESSION: MSBNK-RIKEN_NPDepo-NGA01209
RECORD_TITLE: Papaveraldine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-0006-0902000000-ee9fbe4edd1a049ad812
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  162.7 3.11 3
  162.8 4.53 4
  162.9 5.99 5
  163.0 7.02 7
  163.1 7.41 7
  163.2 7.25 7
  163.3 6.52 6
  163.4 4.96 4
  163.5 2.74 2
  164.5 1.5 1
  164.6 2.62 2
  164.7 4.51 4
  164.8 7.37 7
  164.9 10.66 10
  165.0 13.28 13
  165.1 14.44 14
  165.2 14.13 14
  165.3 12.48 12
  165.4 9.42 9
  165.5 5.33 5
  165.6 1.63 1
  174.5 2.31 2
  174.6 3.92 3
  174.7 6.81 6
  174.8 10.97 10
  174.9 15.46 15
  175.0 18.81 18
  175.1 20.29 20
  175.2 20.08 20
  175.3 18.21 18
  175.4 14.12 14
  175.5 8.23 8
  175.6 2.72 2
  189.2 0.37 0
  189.3 1.65 1
  189.4 4.37 4
  189.5 8.69 8
  189.6 16.45 16
  189.7 30.82 30
  189.8 52.11 52
  189.9 75.04 74
  190.0 92.18 92
  190.1 100.0 99
  190.2 99.22 99
  190.3 89.96 89
  190.4 70.49 70
  190.5 42.93 42
  190.6 16.36 16
  190.7 0.68 0
  309.7 2.2 2
  309.8 3.65 3
  309.9 5.47 5
  310.0 7.2 7
  310.1 8.42 8
  310.2 8.76 8
  310.3 7.81 7
  310.4 5.47 5
  310.5 2.59 2
  323.8 1.91 1
  323.9 3.17 3
  324.0 4.29 4
  324.1 5.02 5
  324.2 5.3 5
  324.3 5.07 5
  324.4 4.34 4
  324.5 3.37 3
  324.6 2.86 2
  324.7 3.68 3
  324.8 6.23 6
  324.9 9.96 9
  325.0 13.63 13
  325.1 16.27 16
  325.2 17.57 17
  325.3 17.11 17
  325.4 14.15 14
  325.5 8.99 8
  325.6 3.71 3
  355.7 2.26 2
  355.8 3.94 3
  355.9 6.2 6
  356.0 8.44 8
  356.1 10.03 10
  356.2 10.57 10
  356.3 9.77 9
  356.4 7.56 7
  356.5 4.46 4
  356.6 1.61 1
//