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MassBank Record: BML81895

Papaverine; LC-ESI-QTOF; MS; POSITIVE

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML81895
RECORD_TITLE: Papaverine; LC-ESI-QTOF; MS; POSITIVE
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.758

CH$NAME: Papaverine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H21NO4
CH$EXACT_MASS: 339.147058
CH$SMILES: COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC
CH$IUPAC: InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3
CH$LINK: CAS 58-74-2
CH$LINK: CHEMSPIDER 4518
CH$LINK: PUBCHEM CID:4680
CH$LINK: INCHIKEY XQYZDYMELSJDRZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4023418

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.538
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-0006-0009000000-bd00838abef421a731fe
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  340.1543765 3274330 999
  362.136318 73558 22
//

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