ACCESSION: MSBNK-Eawag-EQ327606
RECORD_TITLE: Orphenadrine; LC-ESI-QFT; MS2; CE: 90; 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 3276

CH$NAME: Orphenadrine
CH$NAME: N,N-dimethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₃NO
CH$EXACT_MASS: 269.17796
CH$SMILES: CC1=CC=CC=C1C(C2=CC=CC=C2)OCCN(C)C
CH$IUPAC: InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3
CH$LINK: CAS 83-98-7
CH$LINK: CHEBI 7789
CH$LINK: KEGG C07935
CH$LINK: PUBCHEM CID:4601
CH$LINK: INCHIKEY QVYRGXJJSLMXQH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4440
CH$LINK: COMPTOX DTXSID3023396

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 7.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 270.1849
MS$FOCUSED_ION: PRECURSOR_M/Z 270.1852
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$SPLASH: splash10-014i-0900000000-b09cb35d4c4d1563eab0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.06
  77.0385 C6H5+ 1 77.0386 -0.99
  79.0542 C6H7+ 1 79.0542 -0.08
  91.0543 C7H7+ 1 91.0542 0.7
  95.0491 C6H7O+ 1 95.0491 -0.12
  102.0464 C8H6+ 1 102.0464 -0.21
  103.0542 C8H7+ 1 103.0542 -0.16
  105.0447 C6H5N2+ 1 105.0447 -0.04
  115.0542 C9H7+ 1 115.0542 -0.14
  116.0621 C9H8+ 1 116.0621 0.42
  128.062 C10H8+ 1 128.0621 -0.4
  129.0699 C10H9+ 1 129.0699 -0.13
  139.0538 C11H7+ 1 139.0542 -3.36
  141.0699 C11H9+ 1 141.0699 -0.19
  142.078 C11H10+ 1 142.0777 2.1
  152.062 C12H8+ 1 152.0621 -0.14
  153.0698 C12H9+ 1 153.0699 -0.24
  164.0617 C13H8+ 1 164.0621 -2.08
  165.0699 C13H9+ 1 165.0699 -0.04
  166.0777 C13H10+ 1 166.0777 -0.31
  177.0697 C14H9+ 1 177.0699 -1.11
  178.0777 C14H10+ 1 178.0777 -0.18
  179.0855 C14H11+ 1 179.0855 -0.21
  180.0934 C14H12+ 1 180.0934 0.16
  181.1011 C14H13+ 1 181.1012 -0.26
  183.0805 C13H11O+ 1 183.0804 0.16
  193.0758 C13H9N2+ 1 193.076 -1.01
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  53.0386 3094240.2 5
  77.0385 2974856.2 5
  79.0542 1955723.2 3
  91.0543 1413708.5 2
  95.0491 5463149.5 9
  102.0464 822985.4 1
  103.0542 22774608 40
  105.0447 3123936 5
  115.0542 24319682 42
  116.0621 1942146 3
  128.062 1619332.1 2
  129.0699 1771848.1 3
  139.0538 1137521.6 2
  141.0699 98761744 173
  142.078 647335.1 1
  152.062 16793882 29
  153.0698 23181410 40
  164.0617 2980350.5 5
  165.0699 567403776 999
  166.0777 344103232 605
  177.0697 748124.8 1
  178.0777 48642156 85
  179.0855 46027224 81
  180.0934 4581154.5 8
  181.1011 6800189.5 11
  183.0805 1035797.3 1
  193.0758 714938.1 1
//