ACCESSION: MSBNK-Eawag-EQ300507
RECORD_TITLE: Pheniramine; 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 3005

CH$NAME: Pheniramine
CH$NAME: N,N-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₂₀N₂
CH$EXACT_MASS: 240.16265
CH$SMILES: CN(C)CCC(C1=CC=CC=C1)C2=CC=CC=N2
CH$IUPAC: InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3
CH$LINK: CAS 86-21-5
CH$LINK: CHEBI 308661
CH$LINK: PUBCHEM CID:4761
CH$LINK: INCHIKEY IJHNSHDBIRRJRN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4597
CH$LINK: COMPTOX DTXSID0023454

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 3.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 241.1697
MS$FOCUSED_ION: PRECURSOR_M/Z 241.1699
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$SPLASH: splash10-014i-1900000000-add8b8849c3db116e181
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.43
  51.0229 C4H3+ 1 51.0229 -0.72
  53.0386 C4H5+ 1 53.0386 -0.12
  63.0227 C5H3+ 1 63.0229 -2.96
  65.0386 C5H5+ 1 65.0386 -0.25
  66.0464 C5H6+ 1 66.0464 -0.63
  77.0384 C6H5+ 1 77.0386 -1.77
  78.0338 C5H4N+ 1 78.0338 -0.71
  79.0416 C5H5N+ 1 79.0417 -0.89
  80.0494 C5H6N+ 1 80.0495 -0.82
  89.0385 C7H5+ 1 89.0386 -1.31
  90.0464 C7H6+ 1 90.0464 0.2
  91.0542 C7H7+ 1 91.0542 0.04
  92.0495 C6H6N+ 1 92.0495 -0.06
  93.0573 C6H7N+ 1 93.0573 0.1
  94.0651 C6H8N+ 1 94.0651 -0.7
  95.0492 C6H7O+ 1 95.0491 0.2
  96.0444 C5H6NO+ 1 96.0444 0
  103.0542 C8H7+ 1 103.0542 -0.45
  104.0494 C7H6N+ 1 104.0495 -0.34
  105.0448 C6H5N2+ 1 105.0447 0.62
  110.06 C6H8NO+ 1 110.06 -0.28
  115.0542 C9H7+ 1 115.0542 0.12
  116.0495 C8H6N+ 1 116.0495 0.47
  116.062 C9H8+ 1 116.0621 -0.1
  117.0573 C8H7N+ 1 117.0573 0.08
  118.0651 C8H8N+ 1 118.0651 -0.3
  119.0729 C8H9N+ 1 119.073 -0.43
  128.0494 C9H6N+ 1 128.0495 -0.43
  128.0622 C10H8+ 1 128.0621 0.92
  129.0446 C8H5N2+ 1 129.0447 -1.04
  130.0652 C9H8N+ 1 130.0651 0.57
  139.0542 C11H7+ 1 139.0542 0.17
  140.0497 C10H6N+ 1 140.0495 1.6
  140.062 C11H8+ 1 140.0621 -0.23
  141.0575 C10H7N+ 1 141.0573 1.2
  141.0699 C11H9+ 1 141.0699 0.09
  146.0598 C9H8NO+ 1 146.06 -1.37
  152.062 C12H8+ 1 152.0621 -0.27
  153.0573 C11H7N+ 1 153.0573 0.19
  153.0698 C12H9+ 1 153.0699 -0.24
  154.0653 C11H8N+ 1 154.0651 1.33
  165.07 C13H9+ 1 165.0699 0.93
  166.0652 C12H8N+ 1 166.0651 0.45
  167.0729 C12H9N+ 1 167.073 -0.18
  168.0807 C12H10N+ 1 168.0808 -0.15
  178.0776 C14H10+ 1 178.0777 -0.68
  179.0729 C13H9N+ 1 179.073 -0.45
  180.0807 C13H10N+ 1 180.0808 -0.37
  181.0885 C13H11N+ 1 181.0886 -0.5
  184.0757 C12H10NO+ 1 184.0757 0.22
  191.073 C14H9N+ 1 191.073 0.15
  192.081 C14H10N+ 1 192.0808 1.22
  193.0886 C14H11N+ 1 193.0886 0.1
  194.0964 C14H12N+ 1 194.0964 0.07
  196.1121 C14H14N+ 1 196.1121 0.23
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  50.0151 584838.5 1
  51.0229 615219.9 1
  53.0386 776096.3 1
  63.0227 968059.7 2
  65.0386 22528206 50
  66.0464 769589.6 1
  77.0384 1051781.6 2
  78.0338 3018072.2 6
  79.0416 1024904.9 2
  80.0494 1257590.5 2
  89.0385 1786751.4 4
  90.0464 3368660.2 7
  91.0542 77441384 174
  92.0495 3389650.2 7
  93.0573 6916068.5 15
  94.0651 890043.4 2
  95.0492 1444825 3
  96.0444 3930094.8 8
  103.0542 2502582.8 5
  104.0494 2643453.8 5
  105.0448 865426.1 1
  110.06 4652010.5 10
  115.0542 11803342 26
  116.0495 1054038.1 2
  116.062 505458.8 1
  117.0573 43712976 98
  118.0651 103864184 234
  119.0729 4737493 10
  128.0494 3525186 7
  128.0622 1394700 3
  129.0446 493297.8 1
  130.0652 621807.4 1
  139.0542 9645124 21
  140.0497 1766218.8 3
  140.062 8949452 20
  141.0575 521668.3 1
  141.0699 3557243.8 8
  146.0598 1044247 2
  152.062 2093553.5 4
  153.0573 516432.6 1
  153.0698 777679.2 1
  154.0653 556761.4 1
  165.07 567599 1
  166.0652 41928344 94
  167.0729 442255200 999
  168.0807 49473244 111
  178.0776 511335.7 1
  179.0729 914340.8 2
  180.0807 10593513 23
  181.0885 989623.8 2
  184.0757 544712.9 1
  191.073 471383.8 1
  192.081 1766590.9 3
  193.0886 4454839 10
  194.0964 14702958 33
  196.1121 1876100.2 4
//