ACCESSION: MSBNK-Eawag-EQ327607
RECORD_TITLE: Orphenadrine; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-014i-0900000000-98fb2ac7e2a7b5389c76
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.63
  51.0229 C4H3+ 1 51.0229 -1.3
  53.0386 C4H5+ 1 53.0386 0.06
  63.0228 C5H3+ 1 63.0229 -2.01
  65.0385 C5H5+ 1 65.0386 -0.87
  77.0385 C6H5+ 1 77.0386 -0.99
  78.0464 C6H6+ 1 78.0464 -0.02
  79.0542 C6H7+ 1 79.0542 -0.08
  89.0385 C7H5+ 1 89.0386 -0.75
  91.0542 C7H7+ 1 91.0542 -0.07
  95.0491 C6H7O+ 1 95.0491 -0.22
  102.0464 C8H6+ 1 102.0464 0.18
  103.0542 C8H7+ 1 103.0542 -0.16
  104.062 C8H8+ 1 104.0621 -0.59
  105.0447 C6H5N2+ 1 105.0447 0.05
  115.0542 C9H7+ 1 115.0542 -0.06
  116.062 C9H8+ 1 116.0621 -0.1
  126.0463 C10H6+ 1 126.0464 -0.57
  127.0543 C10H7+ 1 127.0542 0.34
  128.062 C10H8+ 1 128.0621 -0.33
  129.0698 C10H9+ 1 129.0699 -0.28
  139.0542 C11H7+ 1 139.0542 -0.05
  140.0621 C11H8+ 1 140.0621 0.56
  141.0699 C11H9+ 1 141.0699 -0.19
  145.0649 C10H9O+ 1 145.0648 0.4
  151.0542 C12H7+ 1 151.0542 -0.44
  152.062 C12H8+ 1 152.0621 -0.01
  153.0698 C12H9+ 1 153.0699 -0.7
  155.0605 C10H7N2+ 1 155.0604 0.49
  163.054 C13H7+ 1 163.0542 -1.27
  164.062 C13H8+ 1 164.0621 -0.31
  165.0699 C13H9+ 1 165.0699 -0.16
  166.0777 C13H10+ 1 166.0777 -0.13
  168.0569 C12H8O+ 1 168.057 -0.45
  169.0646 C12H9O+ 1 169.0648 -1.37
  176.0624 C14H8+ 1 176.0621 1.69
  177.0697 C14H9+ 1 177.0699 -0.72
  178.0777 C14H10+ 1 178.0777 -0.18
  179.0604 C12H7N2+ 1 179.0604 0.14
  179.0854 C14H11+ 1 179.0855 -0.48
  196.0514 C13H8O2+ 2 196.0519 -2.25
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  50.0151 1142936.5 1
  51.0229 2101775 2
  53.0386 6448246 9
  63.0228 1571767.9 2
  65.0385 2082767.9 2
  77.0385 8649914 12
  78.0464 1951842.6 2
  79.0542 1606255.2 2
  89.0385 2441502.5 3
  91.0542 7251541 10
  95.0491 16535658 23
  102.0464 2812272 4
  103.0542 13835189 19
  104.062 1510510.2 2
  105.0447 11530670 16
  115.0542 96023416 136
  116.062 1485666.1 2
  126.0463 818623.6 1
  127.0543 1110136.2 1
  128.062 4705167 6
  129.0698 1043369.6 1
  139.0542 9356616 13
  140.0621 995001.8 1
  141.0699 55997692 79
  145.0649 785216.8 1
  151.0542 984194.3 1
  152.062 29155356 41
  153.0698 4119513.2 5
  155.0605 1859359.5 2
  163.054 4053976.2 5
  164.062 16976034 24
  165.0699 701042752 999
  166.0777 37027516 52
  168.0569 4897387.5 6
  169.0646 2221173.8 3
  176.0624 2275426.2 3
  177.0697 4419064 6
  178.0777 74174096 105
  179.0604 886553.4 1
  179.0854 10077808 14
  196.0514 2076489.8 2
//