ACCESSION: MSBNK-Eawag-EQ327608
RECORD_TITLE: Orphenadrine; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-014i-0900000000-f5b29d73b614d9a50c8c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.37
  51.0229 C4H3+ 1 51.0229 0.07
  53.0386 C4H5+ 1 53.0386 0.06
  62.0151 C5H2+ 1 62.0151 -0.35
  63.0229 C5H3+ 1 63.0229 -0.9
  65.0386 C5H5+ 1 65.0386 -0.25
  75.0228 C6H3+ 1 75.0229 -1.55
  76.0307 C6H4+ 1 76.0308 -0.55
  77.0385 C6H5+ 1 77.0386 -0.73
  78.0464 C6H6+ 1 78.0464 -0.02
  79.0542 C6H7+ 1 79.0542 -0.08
  81.0335 C5H5O+ 1 81.0335 -0.14
  87.0228 C7H3+ 1 87.0229 -1.34
  89.0386 C7H5+ 1 89.0386 -0.07
  91.0542 C7H7+ 1 91.0542 0.26
  95.0492 C6H7O+ 1 95.0491 0.2
  102.0464 C8H6+ 1 102.0464 -0.21
  103.0542 C8H7+ 1 103.0542 0.03
  104.0619 C8H8+ 1 104.0621 -1.36
  105.0448 C6H5N2+ 1 105.0447 0.34
  113.0384 C9H5+ 1 113.0386 -1.12
  115.0542 C9H7+ 1 115.0542 0.12
  126.0464 C10H6+ 1 126.0464 -0.17
  127.0542 C10H7+ 1 127.0542 -0.45
  128.062 C10H8+ 1 128.0621 -0.33
  138.0465 C11H6+ 1 138.0464 0.57
  139.0542 C11H7+ 1 139.0542 -0.05
  140.0619 C11H8+ 1 140.0621 -1.01
  141.0698 C11H9+ 1 141.0699 -0.33
  145.0648 C10H9O+ 1 145.0648 -0.15
  150.0464 C12H6+ 1 150.0464 -0.08
  151.0545 C12H7+ 1 151.0542 1.54
  152.0621 C12H8+ 1 152.0621 0.19
  153.0698 C12H9+ 1 153.0699 -0.44
  155.0603 C10H7N2+ 1 155.0604 -0.55
  163.0542 C13H7+ 1 163.0542 0.08
  164.0621 C13H8+ 1 164.0621 0.11
  165.0699 C13H9+ 1 165.0699 0.02
  166.0778 C13H10+ 1 166.0777 0.59
  168.0569 C12H8O+ 1 168.057 -0.22
  169.0648 C12H9O+ 1 169.0648 -0.19
  176.0621 C14H8+ 1 176.0621 0.22
  177.0698 C14H9+ 1 177.0699 -0.21
  178.0777 C14H10+ 1 178.0777 -0.01
  179.0604 C12H7N2+ 1 179.0604 0.25
  179.0856 C14H11+ 1 179.0855 0.63
  196.0519 C13H8O2+ 1 196.0519 -0.06
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  50.0151 4701488 9
  51.0229 7717318 16
  53.0386 6951668 14
  62.0151 1385847.6 2
  63.0229 8776739 18
  65.0386 8220096.5 17
  75.0228 1021588.4 2
  76.0307 974287.6 2
  77.0385 11353160 23
  78.0464 4033957.5 8
  79.0542 770696.1 1
  81.0335 675878.4 1
  87.0228 1771312 3
  89.0386 14657058 30
  91.0542 12449153 26
  95.0492 20512358 42
  102.0464 4439724.5 9
  103.0542 6435612 13
  104.0619 864255.5 1
  105.0448 11162779 23
  113.0384 1697747.6 3
  115.0542 144342976 302
  126.0464 3896583 8
  127.0542 1908219.9 3
  128.062 8957891 18
  138.0465 877446 1
  139.0542 42007540 87
  140.0619 2022144.9 4
  141.0698 12987901 27
  145.0648 837452.4 1
  150.0464 3285943.8 6
  151.0545 2499479.2 5
  152.0621 35195360 73
  153.0698 1666028.2 3
  155.0603 1921037.9 4
  163.0542 29487640 61
  164.0621 61357168 128
  165.0699 477389600 999
  166.0778 1733583.9 3
  168.0569 19911626 41
  169.0648 7372369.5 15
  176.0621 11791558 24
  177.0698 11000292 23
  178.0777 42365000 88
  179.0604 2041170 4
  179.0856 1756818.6 3
  196.0519 7250187 15
//