ACCESSION: MSBNK-Eawag-EQ300509
RECORD_TITLE: Pheniramine; 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 3005
CH$NAME: Pheniramine
CH$NAME: N,N-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H20N2
CH$EXACT_MASS: 240.16265
CH$SMILES: CN(C)CCC(C1=CC=CC=C1)C2=CC=CC=N2
CH$IUPAC: InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3
CH$LINK: CAS
86-21-5
CH$LINK: CHEBI
308661
CH$LINK: PUBCHEM
CID:4761
CH$LINK: INCHIKEY
IJHNSHDBIRRJRN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4597
CH$LINK: COMPTOX
DTXSID0023454
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 241.1697
MS$FOCUSED_ION: PRECURSOR_M/Z 241.1699
MS$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-3900000000-1f2c04e07e8c46a0c722
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.17
51.0229 C4H3+ 1 51.0229 0.07
52.0182 C3H2N+ 1 52.0182 0.47
52.0307 C4H4+ 1 52.0308 -0.22
53.0022 C3HO+ 1 53.0022 -0.02
53.0386 C4H5+ 1 53.0386 0.82
62.0151 C5H2+ 1 62.0151 -0.19
63.0229 C5H3+ 1 63.0229 -0.26
64.0307 C5H4+ 1 64.0308 -0.81
65.0386 C5H5+ 1 65.0386 0.05
66.0464 C5H6+ 1 66.0464 -0.18
67.0416 C4H5N+ 1 67.0417 -0.46
74.0149 C6H2+ 1 74.0151 -2.59
75.0229 C6H3+ 1 75.0229 -0.75
77.0385 C6H5+ 1 77.0386 -0.73
78.0338 C5H4N+ 1 78.0338 -0.07
79.0417 C5H5N+ 1 79.0417 -0.01
80.0494 C5H6N+ 1 80.0495 -0.94
88.0307 C7H4+ 1 88.0308 -0.13
89.0386 C7H5+ 1 89.0386 -0.19
90.0464 C7H6+ 1 90.0464 0.43
91.0542 C7H7+ 1 91.0542 0.26
92.0494 C6H6N+ 1 92.0495 -0.28
93.0573 C6H7N+ 1 93.0573 0.42
95.0366 C5H5NO+ 1 95.0366 0.68
95.0491 C6H7O+ 1 95.0491 0.09
96.0444 C5H6NO+ 1 96.0444 -0.11
101.0386 C8H5+ 1 101.0386 0.23
102.0464 C8H6+ 1 102.0464 -0.31
103.0542 C8H7+ 1 103.0542 -0.36
104.0495 C7H6N+ 1 104.0495 0.04
105.0448 C6H5N2+ 1 105.0447 0.34
110.06 C6H8NO+ 1 110.06 -0.28
113.0386 C9H5+ 1 113.0386 -0.15
114.0464 C9H6+ 1 114.0464 0.34
115.0542 C9H7+ 1 115.0542 0.2
116.0495 C8H6N+ 1 116.0495 0.21
116.062 C9H8+ 1 116.0621 -0.45
117.0573 C8H7N+ 1 117.0573 0.08
118.0651 C8H8N+ 1 118.0651 -0.22
119.0491 C8H7O+ 1 119.0491 -0.26
126.0464 C10H6+ 1 126.0464 0.15
127.0417 C9H5N+ 1 127.0417 0.63
127.054 C10H7+ 1 127.0542 -1.78
128.0494 C9H6N+ 1 128.0495 -0.28
128.0621 C10H8+ 1 128.0621 0.38
129.0447 C8H5N2+ 1 129.0447 -0.35
130.0402 C7H4N3+ 1 130.04 1.36
130.0651 C9H8N+ 1 130.0651 -0.35
132.057 C9H8O+ 1 132.057 0.48
134.0601 C8H8NO+ 1 134.06 0.3
138.0464 C11H6+ 1 138.0464 -0.16
139.0542 C11H7+ 1 139.0542 0.1
140.0495 C10H6N+ 1 140.0495 0.03
140.0618 C11H8+ 1 140.0621 -2.08
141.0572 C10H7N+ 1 141.0573 -0.64
141.0697 C11H9+ 1 141.0699 -1.04
145.0647 C10H9O+ 1 145.0648 -0.56
146.0598 C9H8NO+ 1 146.06 -1.58
152.062 C12H8+ 1 152.0621 -0.14
153.0574 C11H7N+ 1 153.0573 0.91
154.0651 C11H8N+ 1 154.0651 -0.3
155.0604 C10H7N2+ 1 155.0604 0.1
164.0494 C12H6N+ 1 164.0495 -0.28
165.0574 C12H7N+ 1 165.0573 0.6
165.0697 C13H9+ 1 165.0699 -1.07
166.0651 C12H8N+ 1 166.0651 0.15
167.073 C12H9N+ 1 167.073 0.12
169.0648 C12H9O+ 1 169.0648 -0.01
178.0651 C13H8N+ 1 178.0651 -0.2
179.0605 C12H7N2+ 1 179.0604 0.92
179.0729 C13H9N+ 1 179.073 -0.28
180.0805 C13H10N+ 1 180.0808 -1.7
183.0676 C12H9NO+ 1 183.0679 -1.23
184.0758 C12H10NO+ 1 184.0757 0.49
191.0728 C14H9N+ 1 191.073 -0.63
192.0806 C14H10N+ 1 192.0808 -0.81
193.0886 C14H11N+ 1 193.0886 -0.21
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
50.0151 4984464 41
51.0229 4188096.5 34
52.0182 694014.7 5
52.0307 416578.2 3
53.0022 979575.1 8
53.0386 1532822.9 12
62.0151 2127808.5 17
63.0229 7488814.5 61
64.0307 699261.9 5
65.0386 34799104 287
66.0464 3101894 25
67.0416 795194.5 6
74.0149 722449.1 5
75.0229 2832957.8 23
77.0385 2587197 21
78.0338 12198464 100
79.0417 1981195.2 16
80.0494 719668.6 5
88.0307 2651013.2 21
89.0386 26463712 218
90.0464 12904237 106
91.0542 40468988 334
92.0494 2096307.4 17
93.0573 4635547.5 38
95.0366 415097.3 3
95.0491 3957957 32
96.0444 13401084 110
101.0386 969254.1 8
102.0464 2591447.8 21
103.0542 404278.8 3
104.0495 1588523 13
105.0448 2459617.2 20
110.06 1024999.6 8
113.0386 8320320.5 68
114.0464 5052976.5 41
115.0542 28407952 234
116.0495 4520017 37
116.062 230067.3 1
117.0573 45751032 377
118.0651 44347804 366
119.0491 825488.8 6
126.0464 2025146.4 16
127.0417 922705.7 7
127.054 726371.8 5
128.0494 4120931.8 34
128.0621 825369.2 6
129.0447 2495771.8 20
130.0402 237435.7 1
130.0651 246328 2
132.057 1410185.1 11
134.0601 381458 3
138.0464 1156004.9 9
139.0542 120951624 999
140.0495 50663920 418
140.0618 8836548 72
141.0572 1962581.6 16
141.0697 899447.6 7
145.0647 208237.7 1
146.0598 469535.6 3
152.062 5292469.5 43
153.0574 211787.8 1
154.0651 406262.3 3
155.0604 976516.6 8
164.0494 2736965.8 22
165.0574 3849393 31
165.0697 1454349.1 12
166.0651 81139880 670
167.073 47289836 390
169.0648 922223.4 7
178.0651 1172342.2 9
179.0605 209549.1 1
179.0729 432800.7 3
180.0805 1138307.8 9
183.0676 148140.7 1
184.0758 1076107.8 8
191.0728 2226401.2 18
192.0806 1909379.4 15
193.0886 1295288.1 10
//
