ACCESSION: MSBNK-Eawag-EQ342009
RECORD_TITLE: N-desmethylpheniramine; 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 3420
CH$NAME: N-desmethylpheniramine
CH$NAME: N-methyl-3-phenyl-3-pyridin-2-ylpropan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H18N2
CH$EXACT_MASS: 226.14700
CH$SMILES: CNCCC(C1=CC=CC=C1)C2=CC=CC=N2
CH$IUPAC: InChI=1S/C15H18N2/c1-16-12-10-14(13-7-3-2-4-8-13)15-9-5-6-11-17-15/h2-9,11,14,16H,10,12H2,1H3
CH$LINK: PUBCHEM
CID:161283
CH$LINK: INCHIKEY
GDCVFNAQLOMGMS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
141676
CH$LINK: COMPTOX
DTXSID60891491
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 227.154
MS$FOCUSED_ION: PRECURSOR_M/Z 227.1543
MS$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-be8ea0229660ca5e41dd
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 -0.32
52.0182 C3H2N+ 1 52.0182 -0.3
52.0307 C4H4+ 1 52.0308 -0.61
53.0022 C3HO+ 1 53.0022 -0.21
53.0386 C4H5+ 1 53.0386 0.44
53.9974 C2NO+ 1 53.9974 -0.37
54.0338 C3H4N+ 1 54.0338 -1.21
62.015 C5H2+ 1 62.0151 -1.15
63.0229 C5H3+ 1 63.0229 -0.9
64.0308 C5H4+ 1 64.0308 0.44
65.0386 C5H5+ 1 65.0386 -0.25
66.0464 C5H6+ 1 66.0464 -0.63
67.0416 C4H5N+ 1 67.0417 -0.75
74.015 C6H2+ 1 74.0151 -0.83
75.0228 C6H3+ 1 75.0229 -1.29
77.0385 C6H5+ 1 77.0386 -1.12
78.0338 C5H4N+ 1 78.0338 -0.58
79.0416 C5H5N+ 1 79.0417 -1.15
80.0494 C5H6N+ 1 80.0495 -1.07
87.0229 C7H3+ 1 87.0229 -0.76
88.0307 C7H4+ 1 88.0308 -0.59
89.0385 C7H5+ 1 89.0386 -0.52
90.0464 C7H6+ 1 90.0464 -0.02
91.0542 C7H7+ 1 91.0542 -0.07
92.0494 C6H6N+ 1 92.0495 -0.39
93.0573 C6H7N+ 1 93.0573 0.1
95.0365 C5H5NO+ 1 95.0366 -0.9
95.0491 C6H7O+ 1 95.0491 -0.33
96.0444 C5H6NO+ 1 96.0444 -0.31
101.0386 C8H5+ 1 101.0386 0.03
102.0464 C8H6+ 1 102.0464 0.08
103.0542 C8H7+ 1 103.0542 -0.06
104.0494 C7H6N+ 1 104.0495 -0.82
105.0447 C6H5N2+ 1 105.0447 -0.61
110.06 C6H8NO+ 1 110.06 -0.09
113.0385 C9H5+ 1 113.0386 -0.68
114.0464 C9H6+ 1 114.0464 -0.1
115.0542 C9H7+ 1 115.0542 -0.14
116.0494 C8H6N+ 1 116.0495 -0.22
117.0573 C8H7N+ 1 117.0573 -0.35
118.0651 C8H8N+ 1 118.0651 -0.47
119.0491 C8H7O+ 1 119.0491 -0.01
126.0464 C10H6+ 1 126.0464 0.23
127.0416 C9H5N+ 1 127.0417 -0.79
127.0541 C10H7+ 1 127.0542 -1.08
128.0494 C9H6N+ 1 128.0495 -0.43
128.0621 C10H8+ 1 128.0621 0.06
129.0446 C8H5N2+ 1 129.0447 -0.73
130.0652 C9H8N+ 1 130.0651 0.57
132.057 C9H8O+ 1 132.057 0.48
134.0601 C8H8NO+ 1 134.06 0.15
139.0542 C11H7+ 1 139.0542 -0.26
140.0494 C10H6N+ 1 140.0495 -0.4
140.0617 C11H8+ 1 140.0621 -2.51
141.0572 C10H7N+ 1 141.0573 -0.71
141.0696 C11H9+ 1 141.0699 -1.96
145.0647 C10H9O+ 1 145.0648 -0.56
146.06 C9H8NO+ 1 146.06 -0.41
151.0542 C12H7+ 1 151.0542 -0.04
152.062 C12H8+ 1 152.0621 -0.01
154.0653 C11H8N+ 1 154.0651 1.13
155.0605 C10H7N2+ 1 155.0604 0.49
164.0493 C12H6N+ 1 164.0495 -0.95
165.0574 C12H7N+ 1 165.0573 0.42
165.0699 C13H9+ 1 165.0699 -0.16
166.0651 C12H8N+ 1 166.0651 -0.09
167.0729 C12H9N+ 1 167.073 -0.24
168.0808 C12H10N+ 1 168.0808 0.32
169.0645 C12H9O+ 1 169.0648 -1.55
178.0651 C13H8N+ 1 178.0651 0.02
179.0604 C12H7N2+ 1 179.0604 -0.08
179.0728 C13H9N+ 1 179.073 -0.73
180.0807 C13H10N+ 1 180.0808 -0.25
184.0753 C12H10NO+ 1 184.0757 -1.85
191.073 C14H9N+ 1 191.073 0.21
192.0808 C14H10N+ 1 192.0808 0.33
193.0886 C14H11N+ 1 193.0886 0.1
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
50.0151 6261456 38
51.0229 6905707.5 42
52.0182 606588.6 3
52.0307 869716.2 5
53.0022 1896500.5 11
53.0386 1989782.5 12
53.9974 286531.7 1
54.0338 188390.8 1
62.015 2192115.8 13
63.0229 10823187 66
64.0308 1028959.4 6
65.0386 49813252 305
66.0464 4232729 25
67.0416 1188100.2 7
74.015 1315247.5 8
75.0228 4537228 27
77.0385 3675188 22
78.0338 16895702 103
79.0416 1632917.5 10
80.0494 991904.4 6
87.0229 900298 5
88.0307 3064850 18
89.0385 38717308 237
90.0464 18521904 113
91.0542 54848684 335
92.0494 3098635.8 18
93.0573 6465286 39
95.0365 266034.6 1
95.0491 5137086.5 31
96.0444 17891550 109
101.0386 899195 5
102.0464 2590345 15
103.0542 521622.7 3
104.0494 2859780.2 17
105.0447 2926075 17
110.06 1099320.5 6
113.0385 11747653 71
114.0464 5726393 35
115.0542 37631428 230
116.0494 6367192.5 38
117.0573 62997992 385
118.0651 57836536 354
119.0491 1066607.1 6
126.0464 2122230 12
127.0416 911428.4 5
127.0541 900856.8 5
128.0494 5175606.5 31
128.0621 1163384.1 7
129.0446 2960884 18
130.0652 600425.8 3
132.057 2285897 13
134.0601 707547.4 4
138.0463 1677205.75 10
139.0542 163123584 999
140.0494 65542012 401
140.0617 11341245 69
141.0572 2367057.5 14
141.0696 1006318.4 6
145.0647 207107.2 1
146.06 854561.2 5
151.0542 586354.8 3
152.062 6304074 38
154.0653 293785.6 1
155.0605 1008014.8 6
164.0493 3860477 23
165.0574 4701774 28
165.0699 1528189.8 9
166.0651 101349704 620
167.0729 54340600 332
168.0808 264934.1 1
169.0645 914968.8 5
178.0651 1724450.1 10
179.0604 291760.6 1
179.0728 629485.9 3
180.0807 833240.8 5
184.0753 1256594.6 7
191.073 2142640.8 13
192.0808 1939358 11
193.0886 1524945.1 9
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