ACCESSION: MSBNK-Eawag-EQ325408
RECORD_TITLE: Pheniramine-N-oxide; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-014i-2900000000-8db737ba1c2061b3a9a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.77
51.0229 C4H3+ 1 51.0229 -0.52
53.0022 C3HO+ 1 53.0022 0.73
53.0386 C4H5+ 1 53.0386 0.44
62.0149 C5H2+ 1 62.0151 -2.44
63.0228 C5H3+ 1 63.0229 -1.37
65.0386 C5H5+ 1 65.0386 0.36
66.0464 C5H6+ 1 66.0464 0.43
67.0417 C4H5N+ 1 67.0417 1.18
75.0229 C6H3+ 1 75.0229 -0.62
77.0385 C6H5+ 1 77.0386 -0.86
78.0338 C5H4N+ 1 78.0338 -0.07
79.0416 C5H5N+ 1 79.0417 -0.39
80.0494 C5H6N+ 1 80.0495 -0.32
88.0307 C7H4+ 1 88.0308 -0.24
89.0386 C7H5+ 1 89.0386 0.26
90.0465 C7H6+ 1 90.0464 0.98
91.0543 C7H7+ 1 91.0542 0.59
92.0495 C6H6N+ 1 92.0495 0.16
93.0574 C6H7N+ 1 93.0573 0.75
94.0653 C6H8N+ 1 94.0651 1.75
95.0368 C5H5NO+ 1 95.0366 2.05
95.0492 C6H7O+ 1 95.0491 0.51
96.0444 C5H6NO+ 1 96.0444 0.31
102.0464 C8H6+ 1 102.0464 -0.21
103.0542 C8H7+ 1 103.0542 0.03
104.0495 C7H6N+ 1 104.0495 0.04
105.0448 C6H5N2+ 1 105.0447 0.72
110.0601 C6H8NO+ 1 110.06 0.36
113.0387 C9H5+ 1 113.0386 0.83
114.0465 C9H6+ 1 114.0464 0.69
115.0543 C9H7+ 1 115.0542 0.64
116.0495 C8H6N+ 1 116.0495 0.3
116.0621 C9H8+ 1 116.0621 0.24
117.0573 C8H7N+ 1 117.0573 0.34
118.0651 C8H8N+ 1 118.0651 0.12
119.0492 C8H7O+ 1 119.0491 0.41
119.0727 C8H9N+ 1 119.073 -1.85
126.0465 C10H6+ 1 126.0464 0.86
127.0416 C9H5N+ 1 127.0417 -0.32
127.0542 C10H7+ 1 127.0542 -0.05
128.0495 C9H6N+ 1 128.0495 0.19
128.062 C10H8+ 1 128.0621 -0.09
129.0448 C8H5N2+ 1 129.0447 0.51
130.0403 C7H4N3+ 1 130.04 2.74
130.0652 C9H8N+ 1 130.0651 0.57
132.0571 C9H8O+ 1 132.057 1.24
134.0603 C8H8NO+ 1 134.06 2.24
138.0464 C11H6+ 1 138.0464 0.13
139.0543 C11H7+ 1 139.0542 0.53
140.0496 C10H6N+ 1 140.0495 0.75
140.062 C11H8+ 1 140.0621 -0.01
141.0574 C10H7N+ 1 141.0573 0.7
141.0699 C11H9+ 1 141.0699 0.31
142.0652 C10H8N+ 1 142.0651 0.59
145.0649 C10H9O+ 1 145.0648 0.89
146.0599 C9H8NO+ 1 146.06 -0.76
152.0621 C12H8+ 1 152.0621 0.38
153.057 C11H7N+ 1 153.0573 -1.7
153.07 C12H9+ 1 153.0699 0.61
154.0651 C11H8N+ 1 154.0651 -0.1
155.0605 C10H7N2+ 1 155.0604 0.49
164.0495 C12H6N+ 1 164.0495 0.09
165.0576 C12H7N+ 1 165.0573 2
165.0701 C13H9+ 1 165.0699 1.05
166.0652 C12H8N+ 1 166.0651 0.69
167.073 C12H9N+ 1 167.073 0.35
168.0808 C12H10N+ 1 168.0808 0.32
169.0648 C12H9O+ 1 169.0648 0.11
178.0653 C13H8N+ 1 178.0651 1.15
179.0728 C13H9N+ 1 179.073 -0.56
180.0808 C13H10N+ 1 180.0808 0.02
183.0686 C12H9NO+ 1 183.0679 3.85
184.0756 C12H10NO+ 1 184.0757 -0.6
191.0729 C14H9N+ 1 191.073 -0.27
192.0809 C14H10N+ 1 192.0808 0.49
193.0887 C14H11N+ 1 193.0886 0.57
194.0967 C14H12N+ 1 194.0964 1.46
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
50.0151 2021728.5 10
51.0229 1978664.9 10
53.0022 662271.1 3
53.0386 1279005.1 6
62.0149 268214.4 1
63.0228 2336144.2 12
65.0386 33014126 173
66.0464 2597266.8 13
67.0417 766644.2 4
75.0229 886328.1 4
77.0385 2211354.2 11
78.0338 6473116.5 34
79.0416 903800.1 4
80.0494 633073.1 3
88.0307 429905.4 2
89.0386 9948105 52
90.0465 10007949 52
91.0543 51271088 269
92.0495 2614514.8 13
93.0574 7405311 38
94.0653 201447.5 1
95.0368 207956.3 1
95.0492 2956589 15
96.0444 7210095.5 37
102.0464 935659.5 4
103.0542 1299846 6
104.0495 2380098.5 12
105.0448 1911481.9 10
110.0601 1271024.9 6
113.0387 1279540.5 6
114.0465 1449447.8 7
115.0543 21369216 112
116.0495 2312650 12
116.0621 686215.4 3
117.0573 42531084 223
118.0651 81744824 429
119.0492 471460.1 2
119.0727 412460.1 2
126.0465 775699.5 4
127.0416 456190.8 2
127.0542 491920.2 2
128.0495 5633182.5 29
128.062 1517417.4 7
129.0448 1686124 8
130.0403 387655.3 2
130.0652 479624.7 2
132.0571 606659.4 3
134.0603 443572.4 2
138.0464 267193.7 1
139.0543 65324304 343
140.0496 19413894 102
140.062 17762976 93
141.0574 1858718.5 9
141.0699 2311787.2 12
142.0652 218133.5 1
145.0649 194088.3 1
146.0599 806501.8 4
152.0621 4713627.5 24
153.057 255696.7 1
153.07 403382.4 2
154.0651 664735.2 3
155.0605 659339.2 3
164.0495 1026841.7 5
165.0576 1686202.8 8
165.0701 1449204.2 7
166.0652 110291800 579
167.073 190131504 999
168.0808 3106228.8 16
169.0648 696416.6 3
178.0653 1091390.4 5
179.0728 791656.6 4
180.0808 5187189.5 27
183.0686 242288.8 1
184.0756 1234396.1 6
191.0729 1145881.4 6
192.0809 2143573.8 11
193.0887 3307436.2 17
194.0967 2712020.8 14
//
