ACCESSION: MSBNK-Eawag-EQ325404
RECORD_TITLE: Pheniramine-N-oxide; 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 3254

CH$NAME: Pheniramine-N-oxide
CH$NAME: N,N-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine oxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₂₀N₂O
CH$EXACT_MASS: 256.15756
CH$SMILES: C[N+](C)(CCC(c1ccccc1)c2ccccn2)[O-]
CH$IUPAC: InChI=1S/C16H20N2O/c1-18(2,19)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3
CH$LINK: CAS 12656-98-3
CH$LINK: PUBCHEM CID:222605
CH$LINK: INCHIKEY OBBDJQMNZLQVAZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 193269
CH$LINK: COMPTOX DTXSID10891481

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

MS$FOCUSED_ION: BASE_PEAK 257.1646
MS$FOCUSED_ION: PRECURSOR_M/Z 257.1648
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$SPLASH: splash10-0002-0900000000-611572b4906c6cba757a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 0.26
  110.0601 C6H8NO+ 1 110.06 0.63
  117.0571 C8H7N+ 1 117.0573 -1.63
  118.0651 C8H8N+ 1 118.0651 -0.39
  119.0729 C8H9N+ 1 119.073 -0.17
  167.073 C12H9N+ 1 167.073 0.53
  168.0808 C12H10N+ 1 168.0808 0.32
  180.0807 C13H10N+ 1 180.0808 -0.53
  181.0887 C13H11N+ 1 181.0886 0.55
  194.0966 C14H12N+ 1 194.0964 1
  195.1045 C14H13N+ 1 195.1043 1.33
  196.1121 C14H14N+ 1 196.1121 0.23
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  91.0542 14955594 23
  110.0601 1061871.5 1
  117.0571 2229964 3
  118.0651 13158206 20
  119.0729 2197348.2 3
  167.073 68312048 107
  168.0808 144850608 227
  180.0807 1344640 2
  181.0887 2142114.8 3
  194.0966 4500362 7
  195.1045 2832142.2 4
  196.1121 637049728 999
//