ACCESSION: MSBNK-Eawag-EQ300506
RECORD_TITLE: Pheniramine; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-014i-1900000000-deb31ec7e47ca6a0e3ff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 -0.1
  78.0337 C5H4N+ 1 78.0338 -1.87
  80.0494 C5H6N+ 1 80.0495 -0.69
  91.0542 C7H7+ 1 91.0542 0.26
  92.0495 C6H6N+ 1 92.0495 0.37
  93.0573 C6H7N+ 1 93.0573 0.1
  94.0651 C6H8N+ 1 94.0651 -0.17
  96.0444 C5H6NO+ 1 96.0444 -0.11
  103.0542 C8H7+ 1 103.0542 0.13
  104.0495 C7H6N+ 1 104.0495 0.04
  110.0601 C6H8NO+ 1 110.06 0.09
  115.0542 C9H7+ 1 115.0542 0.2
  117.0573 C8H7N+ 1 117.0573 0.17
  117.0696 C9H9+ 1 117.0699 -2.02
  118.0651 C8H8N+ 1 118.0651 -0.05
  119.073 C8H9N+ 1 119.073 0.25
  128.0622 C10H8+ 1 128.0621 1
  129.0698 C10H9+ 1 129.0699 -0.28
  141.0699 C11H9+ 1 141.0699 0.09
  146.0601 C9H8NO+ 1 146.06 0.34
  166.0651 C12H8N+ 1 166.0651 0.09
  167.073 C12H9N+ 1 167.073 0.18
  168.0808 C12H10N+ 1 168.0808 -0.03
  178.0781 C14H10+ 1 178.0777 2.24
  180.0808 C13H10N+ 1 180.0808 0.02
  181.0886 C13H11N+ 1 181.0886 -0.23
  193.0886 C14H11N+ 1 193.0886 0.1
  194.0965 C14H12N+ 1 194.0964 0.38
  195.1043 C14H13N+ 1 195.1043 0
  196.1121 C14H14N+ 1 196.1121 0.33
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  65.0386 5433935.5 16
  78.0337 935634.1 2
  80.0494 867098.6 2
  91.0542 80180800 243
  92.0495 3334357.2 10
  93.0573 2567453.2 7
  94.0651 1067183.6 3
  96.0444 967600.7 2
  103.0542 2282445.2 6
  104.0495 642607.1 1
  110.0601 6464277 19
  115.0542 2593743.8 7
  117.0573 24577344 74
  117.0696 1265822.6 3
  118.0651 59020616 179
  119.073 11850689 36
  128.0622 472183.6 1
  129.0698 560887.1 1
  141.0699 2208139.5 6
  146.0601 505800.2 1
  166.0651 1991909.6 6
  167.073 328536160 999
  168.0808 257320720 782
  178.0781 507602.4 1
  180.0808 9063185 27
  181.0886 3509789.8 10
  193.0886 2251315 6
  194.0965 19714236 59
  195.1043 3347898 10
  196.1121 72308080 219
//