ACCESSION: MSBNK-Eawag-EQ300504
RECORD_TITLE: Pheniramine; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-0002-0900000000-f5daabe4b8aedf8605e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 0.04
  110.0601 C6H8NO+ 1 110.06 0.09
  117.0572 C8H7N+ 1 117.0573 -0.77
  118.065 C8H8N+ 1 118.0651 -0.64
  119.073 C8H9N+ 1 119.073 0.08
  167.073 C12H9N+ 1 167.073 0.35
  168.0808 C12H10N+ 1 168.0808 0.14
  180.0806 C13H10N+ 1 180.0808 -0.7
  181.0886 C13H11N+ 1 181.0886 -0.06
  194.0965 C14H12N+ 1 194.0964 0.54
  195.1045 C14H13N+ 1 195.1043 1.02
  196.1121 C14H14N+ 1 196.1121 -0.08
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  91.0542 14730030 23
  110.0601 1215015.4 1
  117.0572 1674446.5 2
  118.065 13738388 21
  119.073 2373873.2 3
  167.073 67727992 107
  168.0808 146267968 232
  180.0806 1021050.5 1
  181.0886 1913134 3
  194.0965 3985154.2 6
  195.1045 2807302 4
  196.1121 629373888 999
//