ACCESSION: MSBNK-Eawag-EQ325406
RECORD_TITLE: Pheniramine-N-oxide; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-014i-1900000000-29db85ecec3627011f67
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 -0.25
78.0339 C5H4N+ 1 78.0338 0.31
80.0494 C5H6N+ 1 80.0495 -0.32
91.0542 C7H7+ 1 91.0542 0.26
92.0495 C6H6N+ 1 92.0495 0.16
93.0573 C6H7N+ 1 93.0573 0.42
94.0652 C6H8N+ 1 94.0651 0.36
96.0444 C5H6NO+ 1 96.0444 -0.21
103.0542 C8H7+ 1 103.0542 -0.06
104.0494 C7H6N+ 1 104.0495 -0.25
105.0573 C7H7N+ 1 105.0573 0.37
110.0601 C6H8NO+ 1 110.06 0.36
115.0542 C9H7+ 1 115.0542 0.12
117.0573 C8H7N+ 1 117.0573 0.25
118.0651 C8H8N+ 1 118.0651 0.04
119.073 C8H9N+ 1 119.073 0.33
128.0492 C9H6N+ 1 128.0495 -2.07
128.0621 C10H8+ 1 128.0621 0.69
129.0697 C10H9+ 1 129.0699 -0.98
130.0653 C9H8N+ 1 130.0651 1.57
141.0699 C11H9+ 1 141.0699 0.31
166.0651 C12H8N+ 1 166.0651 0.15
167.073 C12H9N+ 1 167.073 0.3
168.0808 C12H10N+ 1 168.0808 -0.03
178.0769 C14H10+ 1 178.0777 -4.45
180.0808 C13H10N+ 1 180.0808 0.19
181.0886 C13H11N+ 1 181.0886 0.22
193.0885 C14H11N+ 1 193.0886 -0.37
194.0965 C14H12N+ 1 194.0964 0.43
195.1043 C14H13N+ 1 195.1043 0.15
196.1122 C14H14N+ 1 196.1121 0.43
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
65.0386 5286375.5 16
78.0339 678030.9 2
80.0494 1054193 3
91.0542 76392904 231
92.0495 3694377.8 11
93.0573 2369900 7
94.0652 1245964.1 3
96.0444 1247180.4 3
103.0542 1848374.4 5
104.0494 472029.5 1
105.0573 479762.4 1
110.0601 7646252 23
115.0542 2461987.8 7
117.0573 23044902 69
118.0651 61673396 186
119.073 11858036 35
128.0492 796806.8 2
128.0621 437016.6 1
129.0697 595555.1 1
130.0653 524547.2 1
141.0699 2222292.5 6
166.0651 2569154.8 7
167.073 329503968 999
168.0808 253789280 769
178.0769 441574.8 1
180.0808 8569116 25
181.0886 3613620 10
193.0885 2377774.2 7
194.0965 17350036 52
195.1043 3056985 9
196.1122 72256224 219
//
