ACCESSION: MSBNK-Eawag-EQ334403
RECORD_TITLE: Propoxyphene; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3344

CH$NAME: Propoxyphene
CH$NAME: Levopropoxyphene
CH$NAME: [4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₂₉NO₂
CH$EXACT_MASS: 339.21983
CH$SMILES: CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C
CH$IUPAC: InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3
CH$LINK: CAS 469-62-5
CH$LINK: CHEBI 77401
CH$LINK: PUBCHEM CID:15330
CH$LINK: INCHIKEY XLMALTXPSGQGBX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 14592

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 7.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 340.2269
MS$FOCUSED_ION: PRECURSOR_M/Z 340.2271
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 1.9.6

PK$SPLASH: splash10-0a4i-9000000000-3d706867e6016bc2ed1c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.46
  58.0651 C3H8N+ 1 58.0651 -0.1
  91.0543 C7H7+ 1 91.0542 0.37
  105.07 C8H9+ 1 105.0699 0.79
  128.062 C10H8+ 1 128.0621 -0.09
  143.0856 C11H11+ 1 143.0855 0.37
  181.1014 C14H13+ 1 181.1012 1.12
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  56.0495 1642502.1 3
  58.0651 515280128 999
  91.0543 12425993 24
  105.07 2233336 4
  128.062 1544650.5 2
  143.0856 14183820 27
  181.1014 939727.8 1
//