ACCESSION: MSBNK-Eawag-EQ325409
RECORD_TITLE: Pheniramine-N-oxide; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-014r-3900000000-130ea3528decb45c2dab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.023 C4H3+ 1 51.0229 0.66
52.0182 C3H2N+ 1 52.0182 1.24
53.0022 C3HO+ 1 53.0022 1.11
53.0386 C4H5+ 1 53.0386 0.44
62.0151 C5H2+ 1 62.0151 -0.51
63.0229 C5H3+ 1 63.0229 0.06
64.0308 C5H4+ 1 64.0308 0.29
65.0386 C5H5+ 1 65.0386 0.36
66.0464 C5H6+ 1 66.0464 0.58
67.0416 C4H5N+ 1 67.0417 -0.16
67.9892 C3O2+ 1 67.9893 -1.19
75.0229 C6H3+ 1 75.0229 -0.62
76.0306 C6H4+ 1 76.0308 -1.47
77.0386 C6H5+ 1 77.0386 -0.35
78.0338 C5H4N+ 1 78.0338 0.06
79.0416 C5H5N+ 1 79.0417 -0.13
80.0495 C5H6N+ 1 80.0495 0.18
81.0336 C5H5O+ 1 81.0335 0.73
87.023 C7H3+ 1 87.0229 0.5
88.0308 C7H4+ 1 88.0308 0.44
89.0386 C7H5+ 1 89.0386 0.15
90.0465 C7H6+ 1 90.0464 0.65
91.0543 C7H7+ 1 91.0542 0.48
92.0495 C6H6N+ 1 92.0495 0.48
93.0574 C6H7N+ 1 93.0573 0.96
95.0366 C5H5NO+ 1 95.0366 0.89
95.0492 C6H7O+ 1 95.0491 0.51
96.0444 C5H6NO+ 1 96.0444 0.41
101.0386 C8H5+ 1 101.0386 0.33
102.0465 C8H6+ 1 102.0464 0.77
103.0543 C8H7+ 1 103.0542 0.81
104.0495 C7H6N+ 1 104.0495 -0.05
105.0448 C6H5N2+ 1 105.0447 0.72
110.06 C6H8NO+ 1 110.06 -0.18
113.0386 C9H5+ 1 113.0386 -0.15
114.0464 C9H6+ 1 114.0464 0.16
115.0543 C9H7+ 1 115.0542 0.46
116.0495 C8H6N+ 1 116.0495 0.38
116.062 C9H8+ 1 116.0621 -0.19
117.0573 C8H7N+ 1 117.0573 0.34
118.0651 C8H8N+ 1 118.0651 0.04
119.0492 C8H7O+ 1 119.0491 0.58
126.0464 C10H6+ 1 126.0464 0.38
127.0417 C9H5N+ 1 127.0417 0.39
127.0542 C10H7+ 1 127.0542 -0.45
128.0495 C9H6N+ 1 128.0495 0.19
128.0621 C10H8+ 1 128.0621 0.69
129.0446 C8H5N2+ 1 129.0447 -0.81
130.0402 C7H4N3+ 1 130.04 1.43
130.0651 C9H8N+ 1 130.0651 0.11
132.0571 C9H8O+ 1 132.057 0.79
134.0602 C8H8NO+ 1 134.06 0.97
138.0463 C11H6+ 1 138.0464 -0.37
139.0543 C11H7+ 1 139.0542 0.38
140.0495 C10H6N+ 1 140.0495 0.32
140.0618 C11H8+ 1 140.0621 -1.65
141.0573 C10H7N+ 1 141.0573 0
141.0696 C11H9+ 1 141.0699 -1.61
145.065 C10H9O+ 1 145.0648 1.3
146.0599 C9H8NO+ 1 146.06 -0.82
150.0464 C12H6+ 1 150.0464 -0.01
152.0621 C12H8+ 1 152.0621 0.19
153.0572 C11H7N+ 1 153.0573 -0.59
153.0702 C12H9+ 1 153.0699 1.79
154.0652 C11H8N+ 1 154.0651 0.55
155.0605 C10H7N2+ 1 155.0604 0.55
164.0496 C12H6N+ 1 164.0495 0.64
165.0575 C12H7N+ 1 165.0573 1.03
165.0699 C13H9+ 1 165.0699 0.14
166.0652 C12H8N+ 1 166.0651 0.51
167.073 C12H9N+ 1 167.073 0.35
168.0808 C12H10N+ 1 168.0808 0.03
169.0646 C12H9O+ 1 169.0648 -1.01
176.0626 C14H8+ 1 176.0621 3
178.0654 C13H8N+ 1 178.0651 1.32
179.073 C13H9N+ 1 179.073 0.55
180.0805 C13H10N+ 1 180.0808 -1.81
183.068 C12H9NO+ 1 183.0679 0.95
184.0755 C12H10NO+ 1 184.0757 -1.25
191.0729 C14H9N+ 1 191.073 -0.11
192.0807 C14H10N+ 1 192.0808 -0.13
193.0886 C14H11N+ 1 193.0886 -0.06
194.0964 C14H12N+ 1 194.0964 -0.18
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
50.0151 5001268 43
51.023 4363446 38
52.0182 436135.9 3
53.0022 1292630.1 11
53.0386 1421606.8 12
62.0151 2625612.8 22
63.0229 7548598 65
64.0308 580111.8 5
65.0386 32822424 286
66.0464 2409505.2 21
67.0416 508563.4 4
67.9892 123749.5 1
75.0229 3427359 29
76.0306 523935.1 4
77.0386 2652106 23
78.0338 12504670 109
79.0416 1323997.2 11
80.0495 524236 4
81.0336 159062.6 1
87.023 1057310.1 9
88.0308 2481437.8 21
89.0386 26694802 233
90.0465 13186111 115
91.0543 39605028 346
92.0495 2263596 19
93.0574 4489319.5 39
95.0366 454691.1 3
95.0492 3441524.2 30
96.0444 14198761 124
101.0386 675015.9 5
102.0465 2124270.5 18
103.0543 462160.8 4
104.0495 2049106.9 17
105.0448 2149668.8 18
110.06 927869.9 8
113.0386 8516835 74
114.0464 3562461.8 31
115.0543 25288796 220
116.0495 4278170 37
116.062 516065 4
117.0573 44797912 391
118.0651 40113672 350
119.0492 667396.7 5
126.0464 1964799 17
127.0417 583749.2 5
127.0542 910083 7
128.0495 3963999.5 34
128.0621 829363.7 7
129.0446 1938719.9 16
130.0402 457798.1 3
130.0651 190211.5 1
132.0571 1890068.6 16
134.0602 190665.8 1
138.0463 1342443 11
139.0543 114343072 999
140.0495 47511352 415
140.0618 8656279 75
141.0573 1796233.2 15
141.0696 744561.9 6
145.065 187997 1
146.0599 1012313.4 8
150.0464 515686.2 4
152.0621 4419568 38
153.0572 192223.6 1
153.0702 134510.2 1
154.0652 422553 3
155.0605 566132.8 4
164.0496 2728367.2 23
165.0575 2840683.8 24
165.0699 903186.2 7
166.0652 73697320 643
167.073 43893896 383
168.0808 160537.9 1
169.0646 670057.1 5
176.0626 116974.3 1
178.0654 1240641.6 10
179.073 452985.3 3
180.0805 863716.1 7
183.068 130746.6 1
184.0755 683871 5
191.0729 1892077.9 16
192.0807 1492025.2 13
193.0886 899011.3 7
194.0964 230829 2
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