ACCESSION: MSBNK-Eawag-EQ327605
RECORD_TITLE: Orphenadrine; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-014i-0900000000-98528e097df59735a4a2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 1.01
  77.0385 C6H5+ 1 77.0386 -1.51
  79.0542 C6H7+ 1 79.0542 0.17
  95.0492 C6H7O+ 1 95.0491 0.41
  103.0542 C8H7+ 1 103.0542 -0.16
  105.0448 C6H5N2+ 1 105.0447 0.72
  115.0542 C9H7+ 1 115.0542 -0.14
  116.062 C9H8+ 1 116.0621 -0.36
  141.0699 C11H9+ 1 141.0699 -0.12
  152.062 C12H8+ 1 152.0621 -0.01
  153.0699 C12H9+ 1 153.0699 -0.04
  164.0618 C13H8+ 1 164.0621 -1.41
  165.0699 C13H9+ 1 165.0699 0.2
  166.0777 C13H10+ 1 166.0777 -0.13
  178.0777 C14H10+ 1 178.0777 -0.18
  179.0855 C14H11+ 1 179.0855 -0.04
  180.0934 C14H12+ 1 180.0934 0.16
  181.1011 C14H13+ 1 181.1012 -0.31
  183.08 C13H11O+ 1 183.0804 -2.14
  193.076 C13H9N2+ 1 193.076 -0.34
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  53.0386 1168234.9 2
  77.0385 762247.1 1
  79.0542 752336.2 1
  95.0492 978376.8 1
  103.0542 15378955 29
  105.0448 698423.3 1
  115.0542 11591978 22
  116.062 1063094.9 2
  141.0699 67506936 130
  152.062 8623758 16
  153.0699 35713840 69
  164.0618 1081026.4 2
  165.0699 324328768 628
  166.0777 515113760 999
  178.0777 19367246 37
  179.0855 65060068 126
  180.0934 7735218.5 15
  181.1011 52549256 101
  183.08 1772170.2 3
  193.076 2240729.2 4
//