ACCESSION: MSBNK-Eawag-EQ01163902
RECORD_TITLE: Drotaverine; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+
DATE: 2024.01.16
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11639

CH$NAME: Drotaverine
CH$NAME: 1-(3,4-Diethoxybenzylidene)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CH$NAME: 1-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-3,4-dihydro-2H-isoquinoline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₄H₃₁NO₄
CH$EXACT_MASS: 397.225308472
CH$SMILES: CCOC1=C(C=C(C=C1)C=C2C3=CC(=C(C=C3CCN2)OCC)OCC)OCC
CH$IUPAC: InChI=1S/C24H31NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-10,13-16,25H,5-8,11-12H2,1-4H3
CH$LINK: PUBCHEM CID:26394
CH$LINK: INCHIKEY OMFNSKIUKYOYRG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 24589

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-427
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.550 min

MS$FOCUSED_ION: BASE_PEAK 398.2321
MS$FOCUSED_ION: PRECURSOR_M/Z 398.2326
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-0002-0009000000-79aacaf7f55c11fb8584
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  354.1705 C21H24NO4+ 1 354.17 1.49
  370.201 C22H28NO4+ 1 370.2013 -0.84
  398.2326 C24H32NO4+ 1 398.2326 0.08
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  354.1705 4531077.5 9
  370.201 10985480 23
  398.2326 459421632 999
//