ACCESSION: MSBNK-Eawag-EQ325405
RECORD_TITLE: Pheniramine-N-oxide; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 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$SPLASH: splash10-014j-0900000000-d2b89149889c80ae3826
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -0.87
80.0494 C5H6N+ 1 80.0495 -0.44
91.0543 C7H7+ 1 91.0542 0.37
92.0494 C6H6N+ 1 92.0495 -0.28
93.0573 C6H7N+ 1 93.0573 0.53
94.0651 C6H8N+ 1 94.0651 -0.7
103.0543 C8H7+ 1 103.0542 1.1
110.06 C6H8NO+ 1 110.06 0
115.0541 C9H7+ 1 115.0542 -1.01
117.0573 C8H7N+ 1 117.0573 0.17
118.0651 C8H8N+ 1 118.0651 0.04
119.073 C8H9N+ 1 119.073 0.41
129.0699 C10H9+ 1 129.0699 -0.13
141.07 C11H9+ 1 141.0699 0.66
166.065 C12H8N+ 1 166.0651 -0.58
167.073 C12H9N+ 1 167.073 0.47
168.0808 C12H10N+ 1 168.0808 0.14
180.0808 C13H10N+ 1 180.0808 0.19
181.0886 C13H11N+ 1 181.0886 0.11
193.0886 C14H11N+ 1 193.0886 0.1
194.0966 C14H12N+ 1 194.0964 0.69
195.1044 C14H13N+ 1 195.1043 0.56
196.1121 C14H14N+ 1 196.1121 0.23
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
65.0385 967074.6 2
80.0494 695526.6 2
91.0543 52307672 161
92.0494 1806018.9 5
93.0573 763551.1 2
94.0651 935403.4 2
103.0543 1180375.2 3
110.06 4325932.5 13
115.0541 606739.1 1
117.0573 10862596 33
118.0651 38951236 120
119.073 10222994 31
129.0699 757679.6 2
141.07 803342.6 2
166.065 592647.1 1
167.073 206520496 637
168.0808 323385056 999
180.0808 5520388 17
181.0886 5078199 15
193.0886 702885.1 2
194.0966 15364279 47
195.1044 5208444 16
196.1121 311850336 963
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