ACCESSION: MSBNK-Eawag-EQ325407
RECORD_TITLE: Pheniramine-N-oxide; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-014i-1900000000-a8f9b23687825079fc94
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.83
51.0228 C4H3+ 1 51.0229 -2.87
53.0386 C4H5+ 1 53.0386 0.44
63.0228 C5H3+ 1 63.0229 -1.53
65.0386 C5H5+ 1 65.0386 0.21
66.0464 C5H6+ 1 66.0464 -0.18
77.0386 C6H5+ 1 77.0386 -0.35
78.0338 C5H4N+ 1 78.0338 -0.46
79.0416 C5H5N+ 1 79.0417 -0.39
80.0494 C5H6N+ 1 80.0495 -0.69
89.0386 C7H5+ 1 89.0386 -0.07
90.0465 C7H6+ 1 90.0464 0.65
91.0542 C7H7+ 1 91.0542 0.26
92.0495 C6H6N+ 1 92.0495 0.37
93.0573 C6H7N+ 1 93.0573 0.53
94.0651 C6H8N+ 1 94.0651 -0.06
95.0492 C6H7O+ 1 95.0491 0.2
96.0444 C5H6NO+ 1 96.0444 0
103.0542 C8H7+ 1 103.0542 0.23
104.0494 C7H6N+ 1 104.0495 -0.25
105.0448 C6H5N2+ 1 105.0447 0.72
110.0601 C6H8NO+ 1 110.06 0.27
115.0543 C9H7+ 1 115.0542 0.38
116.0494 C8H6N+ 1 116.0495 -0.22
116.0621 C9H8+ 1 116.0621 0.67
117.0573 C8H7N+ 1 117.0573 0.25
118.0651 C8H8N+ 1 118.0651 -0.05
119.073 C8H9N+ 1 119.073 0.08
128.0494 C9H6N+ 1 128.0495 -0.28
128.0622 C10H8+ 1 128.0621 1
129.0448 C8H5N2+ 1 129.0447 0.58
130.0652 C9H8N+ 1 130.0651 0.73
139.0542 C11H7+ 1 139.0542 0.17
140.0499 C10H6N+ 1 140.0495 3.17
140.0621 C11H8+ 1 140.0621 0.2
141.0575 C10H7N+ 1 141.0573 1.77
141.0699 C11H9+ 1 141.0699 0.45
146.0599 C9H8NO+ 1 146.06 -0.62
152.0621 C12H8+ 1 152.0621 0.19
154.0654 C11H8N+ 1 154.0651 1.59
165.0701 C13H9+ 1 165.0699 1.23
166.0652 C12H8N+ 1 166.0651 0.69
167.073 C12H9N+ 1 167.073 0.12
168.0808 C12H10N+ 1 168.0808 0.03
179.0729 C13H9N+ 1 179.073 -0.17
180.0808 C13H10N+ 1 180.0808 -0.09
181.0883 C13H11N+ 1 181.0886 -1.66
192.0808 C14H10N+ 1 192.0808 0.23
193.0886 C14H11N+ 1 193.0886 -0.11
194.0965 C14H12N+ 1 194.0964 0.23
196.1119 C14H14N+ 1 196.1121 -0.85
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
50.0151 568500.6 1
51.0228 815285.1 1
53.0386 559502.5 1
63.0228 638575.6 1
65.0386 23212612 53
66.0464 687046.3 1
77.0386 984653.1 2
78.0338 3492019 8
79.0416 603648.6 1
80.0494 948793.2 2
89.0386 1600637.6 3
90.0465 3031222 6
91.0542 76388256 175
92.0495 4088551 9
93.0573 6236293 14
94.0651 1021687.1 2
95.0492 1811530 4
96.0444 4025596.2 9
103.0542 2277105.5 5
104.0494 2567429.2 5
105.0448 573285.6 1
110.0601 3793371.5 8
115.0543 11305876 26
116.0494 869737.5 2
116.0621 542300.4 1
117.0573 41960444 96
118.0651 104526128 240
119.073 4487958.5 10
128.0494 3445250 7
128.0622 1552615.9 3
129.0448 461185.5 1
130.0652 621139.8 1
139.0542 11301675 26
140.0499 1909034.2 4
140.0621 8630643 19
141.0575 658694.5 1
141.0699 3942732.2 9
146.0599 891457.9 2
152.0621 1581047.6 3
154.0654 512962.7 1
165.0701 763851.1 1
166.0652 44209456 101
167.073 433601568 999
168.0808 48352868 111
179.0729 993426.6 2
180.0808 10730915 24
181.0883 612491.4 1
192.0808 1777635.2 4
193.0886 4107273.8 9
194.0965 14147184 32
196.1119 1538907 3
//
