ACCESSION: MSBNK-Eawag-EQ300505
RECORD_TITLE: Pheniramine; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-014j-0900000000-4ccd8055b59ae6eabc90
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.87
  80.0494 C5H6N+ 1 80.0495 -0.69
  91.0542 C7H7+ 1 91.0542 0.26
  92.0494 C6H6N+ 1 92.0495 -0.28
  93.0573 C6H7N+ 1 93.0573 -0.01
  94.0651 C6H8N+ 1 94.0651 -0.17
  103.0542 C8H7+ 1 103.0542 0.23
  110.0601 C6H8NO+ 1 110.06 0.09
  115.0542 C9H7+ 1 115.0542 -0.67
  117.0573 C8H7N+ 1 117.0573 0.08
  117.0698 C9H9+ 1 117.0699 -0.91
  118.0651 C8H8N+ 1 118.0651 -0.13
  119.073 C8H9N+ 1 119.073 0.33
  129.0697 C10H9+ 1 129.0699 -1.14
  141.0699 C11H9+ 1 141.0699 -0.12
  167.073 C12H9N+ 1 167.073 0.35
  168.0808 C12H10N+ 1 168.0808 -0.03
  180.0807 C13H10N+ 1 180.0808 -0.2
  181.0886 C13H11N+ 1 181.0886 0.22
  193.0885 C14H11N+ 1 193.0886 -0.26
  194.0965 C14H12N+ 1 194.0964 0.54
  195.1043 C14H13N+ 1 195.1043 0.46
  196.1121 C14H14N+ 1 196.1121 0.17
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  65.0385 1489229.8 5
  80.0494 1025261.8 3
  91.0542 47016352 163
  92.0494 1642005.1 5
  93.0573 554452.1 1
  94.0651 691623.6 2
  103.0542 858778.8 2
  110.0601 4265303 14
  115.0542 666930 2
  117.0573 10417900 36
  117.0698 522929.1 1
  118.0651 33545176 116
  119.073 8713656 30
  129.0697 651381.2 2
  141.0699 572088.4 1
  167.073 185963840 647
  168.0808 286983296 999
  180.0807 4771338 16
  181.0886 4894911.5 17
  193.0885 722098.2 2
  194.0965 11991907 41
  195.1043 3980219.2 13
  196.1121 268356288 934
//