MassBank Record: AU207604

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Pheniramine-N-oxide; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU207604
RECORD_TITLE: Pheniramine-N-oxide; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.12.06
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2076

CH$NAME: Pheniramine-N-oxide CH$NAME: AC1L5BY1 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: 256.1575633 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: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 5.3 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 257.1647 MS$FOCUSED_ION: PRECURSOR_M/Z 257.1648 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-014j-0900000000-9b972b886f00371d3c54 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 118.0641 C8H8N+ 1 118.0651 -9 119.0707 C8H9N+ 1 119.073 -19.22 166.0641 C12H8N+ 1 166.0651 -6.28 167.0716 C11H10N+ 1 167.073 -8.38 168.0795 C12H10N+ 1 168.0808 -7.55 169.0826 C11[13]CH10N+ 1 169.084 -8.28 196.1116 C14H14N+ 1 196.1121 -2.45 197.1146 C13[13]CH14N+ 1 197.1153 -3.55 198.1179 C12[13]C2H14N+ 1 198.1193 -7.46 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 118.0643 26980 38 119.0641 4352 6 166.0641 7144 10 167.0716 349136 497 168.0795 482176 686 169.0826 54320 77 196.1116 701472 999 197.1146 79016 112 198.1179 5120 7 //