MassBank Record: MSBNK-RIKEN_NPDepo-NGA01210
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
//
system version 2.2.6-SNAPSHOT