ACCESSION: MSBNK-Eawag-EQ342008
RECORD_TITLE: N-desmethylpheniramine; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 3.6 min
AC$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: splash10-014i-2900000000-308e14334233aeb77b82
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.43
51.0229 C4H3+ 1 51.0229 0.07
52.0182 C3H2N+ 1 52.0182 0.28
53.0022 C3HO+ 1 53.0022 -0.02
53.0386 C4H5+ 1 53.0386 -0.5
62.015 C5H2+ 1 62.0151 -1.31
63.0229 C5H3+ 1 63.0229 -0.9
64.0308 C5H4+ 1 64.0308 0.29
65.0386 C5H5+ 1 65.0386 -0.25
66.0464 C5H6+ 1 66.0464 -0.18
67.0416 C4H5N+ 1 67.0417 -0.61
74.0149 C6H2+ 1 74.0151 -2.99
75.0229 C6H3+ 1 75.0229 -1.02
77.0385 C6H5+ 1 77.0386 -0.86
78.0338 C5H4N+ 1 78.0338 -0.58
79.0416 C5H5N+ 1 79.0417 -0.89
80.0494 C5H6N+ 1 80.0495 -0.69
88.0307 C7H4+ 1 88.0308 -0.59
89.0385 C7H5+ 1 89.0386 -0.41
90.0464 C7H6+ 1 90.0464 0.09
91.0542 C7H7+ 1 91.0542 -0.07
92.0494 C6H6N+ 1 92.0495 -0.28
93.0573 C6H7N+ 1 93.0573 0.1
94.0651 C6H8N+ 1 94.0651 -0.38
95.0365 C5H5NO+ 1 95.0366 -0.48
95.0491 C6H7O+ 1 95.0491 -0.22
96.0444 C5H6NO+ 1 96.0444 -0.21
102.0463 C8H6+ 1 102.0464 -1.19
103.0542 C8H7+ 1 103.0542 0.03
104.0494 C7H6N+ 1 104.0495 -0.53
105.0447 C6H5N2+ 1 105.0447 -0.52
110.06 C6H8NO+ 1 110.06 -0.09
113.0385 C9H5+ 1 113.0386 -0.59
114.0464 C9H6+ 1 114.0464 -0.45
115.0542 C9H7+ 1 115.0542 -0.14
116.0495 C8H6N+ 1 116.0495 -0.05
116.062 C9H8+ 1 116.0621 -0.62
117.0573 C8H7N+ 1 117.0573 -0.18
118.0651 C8H8N+ 1 118.0651 -0.47
119.0491 C8H7O+ 1 119.0491 -0.35
119.073 C8H9N+ 1 119.073 0.16
126.0464 C10H6+ 1 126.0464 -0.09
127.0414 C9H5N+ 1 127.0417 -1.66
127.0542 C10H7+ 1 127.0542 -0.6
128.0494 C9H6N+ 1 128.0495 -0.67
128.0621 C10H8+ 1 128.0621 0.3
129.0446 C8H5N2+ 1 129.0447 -0.58
130.0652 C9H8N+ 1 130.0651 0.8
132.057 C9H8O+ 1 132.057 0.1
134.0601 C8H8NO+ 1 134.06 0.3
139.0542 C11H7+ 1 139.0542 -0.05
140.0495 C10H6N+ 1 140.0495 -0.18
140.0619 C11H8+ 1 140.0621 -0.8
141.0574 C10H7N+ 1 141.0573 0.56
141.0699 C11H9+ 1 141.0699 0.24
145.0645 C10H9O+ 1 145.0648 -1.87
146.0598 C9H8NO+ 1 146.06 -1.58
152.062 C12H8+ 1 152.0621 -0.27
153.0697 C12H9+ 1 153.0699 -0.89
154.0651 C11H8N+ 1 154.0651 -0.17
155.0604 C10H7N2+ 1 155.0604 0.36
164.0495 C12H6N+ 1 164.0495 0.27
165.0574 C12H7N+ 1 165.0573 0.3
165.07 C13H9+ 1 165.0699 0.93
166.0651 C12H8N+ 1 166.0651 -0.03
167.0729 C12H9N+ 1 167.073 -0.24
168.0807 C12H10N+ 1 168.0808 -0.33
169.0646 C12H9O+ 1 169.0648 -1.01
178.0651 C13H8N+ 1 178.0651 -0.31
179.0727 C13H9N+ 1 179.073 -1.46
180.0807 C13H10N+ 1 180.0808 -0.53
184.0756 C12H10NO+ 1 184.0757 -0.44
191.0728 C14H9N+ 1 191.073 -0.63
192.0807 C14H10N+ 1 192.0808 -0.29
193.0886 C14H11N+ 1 193.0886 -0.11
194.0965 C14H12N+ 1 194.0964 0.38
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
50.0151 2335880 9
51.0229 2709546.5 11
52.0182 247198.3 1
53.0022 763961.8 3
53.0386 1910204.9 7
62.015 600178.5 2
63.0229 3791912.2 15
64.0308 311022.8 1
65.0386 45323268 188
66.0464 2916129.2 12
67.0416 654012.6 2
74.0149 251950.2 1
75.0229 1447441.1 6
77.0385 2511680.5 10
78.0338 10372413 43
79.0416 1760095.4 7
80.0494 1188378.8 4
88.0307 724981.5 3
89.0385 11995001 49
90.0464 13801995 57
91.0542 67918128 282
92.0494 2757737.5 11
93.0573 8920151 37
94.0651 635079.8 2
95.0365 753674.4 3
95.0491 4008237.5 16
96.0444 10698309 44
102.0463 1264284.6 5
103.0542 1308624.6 5
104.0494 3313433.8 13
105.0447 1843635 7
110.06 2170753.8 9
113.0385 1392426.9 5
114.0464 2809835.2 11
115.0542 28733364 119
116.0495 2725624.2 11
116.062 844219.7 3
117.0573 58882296 245
118.0651 110779344 461
119.0491 729560.2 3
119.073 859616.8 3
126.0464 1022577.2 4
127.0414 614947.6 2
127.0542 827032.6 3
128.0494 6501672.5 27
128.0621 1918697.1 7
129.0446 2178285 9
130.0652 864360.8 3
132.057 1303447 5
134.0601 805851.5 3
139.0542 95188024 396
140.0495 27054570 112
140.0619 23137712 96
141.0574 2072707.5 8
141.0699 2804436 11
145.0645 588171.2 2
146.0598 1067713.2 4
152.062 5672822.5 23
153.0697 703512.6 2
154.0651 787901.9 3
155.0604 637458.3 2
164.0495 1352047.8 5
165.0574 1961397.6 8
165.07 1519943.9 6
166.0651 145270752 604
167.0729 239999216 999
168.0807 4206891 17
169.0646 569061.1 2
178.0651 1174613 4
179.0727 1341291.1 5
180.0807 5692066.5 23
184.0756 2335652.8 9
191.0728 1505148.6 6
192.0807 4000936.8 16
193.0886 4776421 19
194.0965 3857508 16
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