ACCESSION: MSBNK-Eawag-EQ356108
RECORD_TITLE: Trimipramine 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 3561
CH$NAME: Trimipramine N-Oxide
CH$NAME: Trimipramine N-oxide, (+/-)-
CH$NAME: 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine oxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H26N2O
CH$EXACT_MASS: 310.20451
CH$SMILES: CC(CN1C2=CC=CC=C2CCC3=CC=CC=C31)C[N+](C)(C)[O-]
CH$IUPAC: InChI=1S/C20H26N2O/c1-16(15-22(2,3)23)14-21-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)21/h4-11,16H,12-15H2,1-3H3
CH$LINK: CAS
14171-70-1
CH$LINK: PUBCHEM
CID:14151360
CH$LINK: INCHIKEY
UNOPAPJVNIQNJP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
27524395
CH$LINK: COMPTOX
DTXSID10891486
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 311.2114
MS$FOCUSED_ION: PRECURSOR_M/Z 311.2118
MS$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: splash10-00kf-2900000000-e0868eef95063e235600
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.03
51.0229 C4H3+ 1 51.0229 -0.32
53.0022 C3HO+ 1 53.0022 0.36
53.0386 C4H5+ 1 53.0386 -0.12
55.0417 C3H5N+ 1 55.0417 0.35
55.0542 C4H7+ 1 55.0542 -0.48
56.0495 C3H6N+ 1 56.0495 -0.1
58.0651 C3H8N+ 1 58.0651 -0.27
60.0444 C2H6NO+ 1 60.0444 0
62.015 C5H2+ 1 62.0151 -1.15
63.0229 C5H3+ 1 63.0229 -0.74
64.0307 C5H4+ 1 64.0308 -0.34
65.0386 C5H5+ 1 65.0386 -0.25
66.0464 C5H6+ 1 66.0464 0.73
68.0494 C4H6N+ 1 68.0495 -0.52
70.0651 C4H8N+ 1 70.0651 -0.37
71.0729 C4H9N+ 1 71.073 -0.57
74.015 C6H2+ 1 74.0151 -1.24
75.0229 C6H3+ 1 75.0229 -0.62
77.0385 C6H5+ 1 77.0386 -0.99
78.0464 C6H6+ 1 78.0464 -0.28
79.0542 C6H7+ 1 79.0542 -0.72
80.0494 C5H6N+ 1 80.0495 -0.69
81.0335 C5H5O+ 1 81.0335 0.6
84.0807 C5H10N+ 1 84.0808 -0.31
86.0963 C5H12N+ 1 86.0964 -1.69
88.0307 C7H4+ 1 88.0308 -0.93
89.0385 C7H5+ 1 89.0386 -0.41
90.0464 C7H6+ 1 90.0464 0.09
91.0542 C7H7+ 1 91.0542 -0.07
94.0413 C6H6O+ 1 94.0413 -0.07
95.0491 C6H7O+ 1 95.0491 -0.12
101.0385 C8H5+ 1 101.0386 -0.36
102.0464 C8H6+ 1 102.0464 -0.21
103.0542 C8H7+ 1 103.0542 -0.16
104.0493 C7H6N+ 1 104.0495 -1.88
105.0447 C6H5N2+ 1 105.0447 -0.14
106.0651 C7H8N+ 1 106.0651 -0.15
113.0387 C9H5+ 1 113.0386 0.91
114.0337 C8H4N+ 1 114.0338 -0.84
114.0464 C9H6+ 1 114.0464 0.25
115.0542 C9H7+ 1 115.0542 -0.06
116.0494 C8H6N+ 1 116.0495 -0.39
116.062 C9H8+ 1 116.0621 -0.19
117.0573 C8H7N+ 1 117.0573 -0.35
118.0652 C8H8N+ 1 118.0651 0.21
119.0491 C8H7O+ 1 119.0491 -0.43
125.0387 C10H5+ 1 125.0386 1.39
126.0463 C10H6+ 1 126.0464 -0.81
127.0415 C9H5N+ 1 127.0417 -1.03
127.0542 C10H7+ 1 127.0542 0.03
128.0494 C9H6N+ 1 128.0495 -0.43
128.062 C10H8+ 1 128.0621 -0.33
129.0447 C8H5N2+ 1 129.0447 -0.5
129.0574 C9H7N+ 1 129.0573 0.54
129.0697 C10H9+ 1 129.0699 -0.98
130.0652 C9H8N+ 1 130.0651 0.49
132.0571 C9H8O+ 1 132.057 1.01
134.0597 C8H8NO+ 1 134.06 -2.76
137.0385 C11H5+ 1 137.0386 -0.56
138.0463 C11H6+ 1 138.0464 -0.95
139.0542 C11H7+ 1 139.0542 -0.12
140.0495 C10H6N+ 1 140.0495 0.25
140.062 C11H8+ 1 140.0621 -0.58
141.0575 C10H7N+ 1 141.0573 1.13
141.0698 C11H9+ 1 141.0699 -0.54
142.0652 C10H8N+ 1 142.0651 0.45
143.073 C10H9N+ 1 143.073 0.41
144.0807 C10H10N+ 1 144.0808 -0.25
145.0649 C10H9O+ 1 145.0648 0.47
146.06 C9H8NO+ 1 146.06 -0.34
150.0464 C12H6+ 1 150.0464 -0.28
151.0542 C12H7+ 1 151.0542 -0.18
152.062 C12H8+ 1 152.0621 -0.01
153.0573 C11H7N+ 1 153.0573 -0.2
153.0698 C12H9+ 1 153.0699 -0.7
154.0652 C11H8N+ 1 154.0651 0.55
155.0605 C10H7N2+ 1 155.0604 0.94
156.0807 C11H10N+ 1 156.0808 -0.61
163.0542 C13H7+ 1 163.0542 -0.22
164.0497 C12H6N+ 1 164.0495 1.12
164.062 C13H8+ 1 164.0621 -0.31
165.0699 C13H9+ 1 165.0699 0.14
166.0651 C12H8N+ 1 166.0651 0.09
166.0776 C13H10+ 1 166.0777 -0.43
167.0729 C12H9N+ 1 167.073 -0.06
168.057 C12H8O+ 1 168.057 -0.1
168.081 C12H10N+ 1 168.0808 1.04
169.0648 C12H9O+ 1 169.0648 -0.01
170.0601 C11H8NO+ 1 170.06 0.41
176.062 C14H8+ 1 176.0621 -0.24
177.0573 C13H7N+ 1 177.0573 -0.06
177.0694 C14H9+ 1 177.0699 -2.86
178.0653 C13H8N+ 1 178.0651 0.87
178.0776 C14H10+ 1 178.0777 -0.68
179.0605 C12H7N2+ 1 179.0604 0.64
179.0729 C13H9N+ 1 179.073 -0.28
179.0856 C14H11+ 1 179.0855 0.63
180.0808 C13H10N+ 1 180.0808 -0.09
183.0679 C12H9NO+ 1 183.0679 0.19
184.0757 C12H10NO+ 1 184.0757 0.05
189.0571 C14H7N+ 1 189.0573 -1.11
189.0699 C15H9+ 1 189.0699 -0.14
190.0651 C14H8N+ 1 190.0651 -0.19
191.0729 C14H9N+ 1 191.073 -0.27
192.0807 C14H10N+ 1 192.0808 -0.39
193.0886 C14H11N+ 1 193.0886 -0.11
194.0599 C13H8NO+ 1 194.06 -0.67
194.0964 C14H12N+ 1 194.0964 -0.18
196.052 C13H8O2+ 1 196.0519 0.4
196.0751 C13H10NO+ 1 196.0757 -3.06
202.0775 C16H10+ 1 202.0777 -1.1
203.0729 C15H9N+ 1 203.073 -0.15
204.0808 C15H10N+ 1 204.0808 0.27
205.0886 C15H11N+ 1 205.0886 0.19
206.0964 C15H12N+ 1 206.0964 0.07
207.1044 C15H13N+ 1 207.1043 0.53
216.0807 C16H10N+ 1 216.0808 -0.12
217.0887 C16H11N+ 1 217.0886 0.27
218.0964 C16H12N+ 1 218.0964 -0.07
230.0965 C17H12N+ 1 230.0964 0.32
232.1117 C17H14N+ 1 232.1121 -1.75
PK$NUM_PEAK: 122
PK$PEAK: m/z int. rel.int.
50.0151 1415709.9 9
51.0229 1556046.4 10
53.0022 488317.6 3
53.0386 2924400.2 19
55.0417 158723.2 1
55.0542 794383.6 5
56.0495 52991372 349
58.0651 16661116 109
60.0444 1707210.9 11
62.015 730395.7 4
63.0229 6961950.5 45
64.0307 1931397.5 12
65.0386 19175294 126
66.0464 1131090.1 7
68.0494 176232.3 1
70.0651 7185785 47
71.0729 17834998 117
74.015 257211.5 1
75.0229 2041037.1 13
77.0385 4400856 29
78.0464 654353.6 4
79.0542 2250636.8 14
80.0494 192250.5 1
81.0335 243515.7 1
84.0807 2299201.5 15
86.0963 1183498.9 7
88.0307 274693.7 1
89.0385 51313084 338
90.0464 14418470 95
91.0542 19834998 130
94.0413 221345.4 1
95.0491 8602988 56
101.0385 525592.6 3
102.0464 2003609.2 13
103.0542 4271676 28
104.0493 296000.1 1
105.0447 5214086.5 34
106.0651 1774097.9 11
113.0387 610893 4
114.0337 299568.8 1
114.0464 742225.9 4
115.0542 19089208 125
116.0494 2550961.2 16
116.062 731644.2 4
117.0573 6504440 42
118.0652 814957.1 5
119.0491 847616.1 5
125.0387 201230.4 1
126.0463 1264199.5 8
127.0415 247556 1
127.0542 1281392 8
128.0494 7962900 52
128.062 4066406.8 26
129.0447 3139049 20
129.0574 621714.3 4
129.0697 266394.8 1
130.0652 3938576.8 25
132.0571 516863.9 3
134.0597 173528 1
137.0385 225401.6 1
138.0463 246846.9 1
139.0542 26740768 176
140.0495 7343665.5 48
140.062 7171179.5 47
141.0575 282786.9 1
141.0698 1263545.5 8
142.0652 1113252.2 7
143.073 1617792.1 10
144.0807 696742 4
145.0649 751295.5 4
146.06 2611683.2 17
150.0464 1937838.9 12
151.0542 1590424.4 10
152.062 18474806 121
153.0573 1444938.8 9
153.0698 1174988.8 7
154.0652 2162957.2 14
155.0605 1574145 10
156.0807 458432.1 3
163.0542 8162918.5 53
164.0497 1305932.1 8
164.062 15615087 102
165.0699 133554328 880
166.0651 31075654 204
166.0776 2298194.5 15
167.0729 38071092 251
168.057 5656539.5 37
168.081 484342.7 3
169.0648 5535136 36
170.0601 864932.1 5
176.062 4419320.5 29
177.0573 7785032 51
177.0694 2447163.5 16
178.0653 6209217 40
178.0776 11337955 74
179.0605 2479638 16
179.0729 4764296 31
179.0856 777808.8 5
180.0808 4960647 32
183.0679 447989.2 2
184.0757 904409.2 5
189.0571 504103.6 3
189.0699 2974777 19
190.0651 34663552 228
191.0729 151502080 999
192.0807 86378256 569
193.0886 16104614 106
194.0599 564132.9 3
194.0964 1456714.2 9
196.052 1538759.9 10
196.0751 156744.6 1
202.0775 201160.9 1
203.0729 1376293.8 9
204.0808 17677584 116
205.0886 1481840.8 9
206.0964 3893089.2 25
207.1044 240018.3 1
216.0807 3065020.8 20
217.0887 11842477 78
218.0964 3340776.5 22
230.0965 862151.9 5
232.1117 154913 1
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