ACCESSION: MSBNK-Eawag-EQ327609
RECORD_TITLE: Orphenadrine; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-02t9-2900000000-5e46822ba471971d2ed4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.57
  51.0229 C4H3+ 1 51.0229 0.26
  53.0386 C4H5+ 1 53.0386 0.25
  55.0179 C3H3O+ 1 55.0178 0.34
  62.0151 C5H2+ 1 62.0151 -0.35
  63.0229 C5H3+ 1 63.0229 -0.1
  65.0386 C5H5+ 1 65.0386 -0.1
  74.015 C6H2+ 1 74.0151 -1.1
  75.0229 C6H3+ 1 75.0229 -1.02
  76.0307 C6H4+ 1 76.0308 -0.81
  77.0385 C6H5+ 1 77.0386 -0.86
  78.0464 C6H6+ 1 78.0464 -0.15
  79.0541 C6H7+ 1 79.0542 -1.73
  81.0336 C5H5O+ 1 81.0335 1.22
  86.015 C7H2+ 1 86.0151 -0.71
  87.0229 C7H3+ 1 87.0229 -0.07
  88.0308 C7H4+ 1 88.0308 0.55
  89.0386 C7H5+ 1 89.0386 -0.3
  91.0542 C7H7+ 1 91.0542 0.15
  94.0414 C6H6O+ 1 94.0413 0.78
  95.0491 C6H7O+ 1 95.0491 -0.01
  102.0464 C8H6+ 1 102.0464 0.18
  103.0542 C8H7+ 1 103.0542 -0.16
  105.0447 C6H5N2+ 1 105.0447 0.05
  113.0386 C9H5+ 1 113.0386 -0.15
  114.0463 C9H6+ 1 114.0464 -0.98
  115.0542 C9H7+ 1 115.0542 0.12
  125.0386 C10H5+ 1 125.0386 -0.05
  126.0464 C10H6+ 1 126.0464 -0.09
  127.0542 C10H7+ 1 127.0542 -0.21
  128.0621 C10H8+ 1 128.0621 0.06
  137.0387 C11H5+ 1 137.0386 0.83
  138.0464 C11H6+ 1 138.0464 0.35
  139.0542 C11H7+ 1 139.0542 0.17
  140.062 C11H8+ 1 140.0621 -0.01
  141.0697 C11H9+ 1 141.0699 -1.18
  145.0647 C10H9O+ 1 145.0648 -0.91
  150.0464 C12H6+ 1 150.0464 -0.08
  151.0541 C12H7+ 1 151.0542 -0.57
  152.0621 C12H8+ 1 152.0621 0.05
  153.0697 C12H9+ 1 153.0699 -1.09
  155.0602 C10H7N2+ 1 155.0604 -1
  162.0462 C13H6+ 1 162.0464 -1
  163.0542 C13H7+ 1 163.0542 0.14
  164.062 C13H8+ 1 164.0621 -0.01
  165.0699 C13H9+ 1 165.0699 0.14
  168.057 C12H8O+ 1 168.057 -0.1
  169.0648 C12H9O+ 1 169.0648 -0.07
  176.062 C14H8+ 1 176.0621 -0.01
  177.0699 C14H9+ 1 177.0699 0.19
  178.0777 C14H10+ 1 178.0777 0.21
  179.0605 C12H7N2+ 1 179.0604 0.59
  196.0519 C13H8O2+ 1 196.0519 0
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  50.0151 10516429 67
  51.0229 15741960 101
  53.0386 4505708 28
  55.0179 185719 1
  62.0151 6057701 38
  63.0229 27735706 178
  65.0386 21372912 137
  74.015 2799841.8 18
  75.0229 3698262.2 23
  76.0307 3119415.2 20
  77.0385 10785685 69
  78.0464 6486546.5 41
  79.0541 178231.2 1
  81.0336 336000.2 2
  86.015 2118165.5 13
  87.0229 5812617 37
  88.0308 716649.6 4
  89.0386 37496800 241
  91.0542 11179634 71
  94.0414 284260.9 1
  95.0491 15072202 97
  102.0464 8708419 56
  103.0542 2985645.5 19
  105.0447 8811231 56
  113.0386 6178029 39
  114.0463 881810.9 5
  115.0542 140595504 904
  125.0386 619089.2 3
  126.0464 8779299 56
  127.0542 1596701.8 10
  128.0621 7851657 50
  137.0387 1506435.1 9
  138.0464 2733369.2 17
  139.0542 73189152 471
  140.062 1767483.4 11
  141.0697 1834490.1 11
  145.0647 855040.4 5
  150.0464 7124173.5 45
  151.0541 3786452.2 24
  152.0621 23998708 154
  153.0697 301419.3 1
  155.0602 1573691.8 10
  162.0462 2429075.2 15
  163.0542 84808936 545
  164.062 65024968 418
  165.0699 155218288 999
  168.057 26512816 170
  169.0648 12278681 79
  176.062 16374407 105
  177.0699 6326971.5 40
  178.0777 9858958 63
  179.0605 3667933.8 23
  196.0519 8910727 57
//