ACCESSION: MSBNK-Eawag-EQ356109
RECORD_TITLE: Trimipramine 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 8.9 min
AC$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: splash10-00ko-3900000000-6ad6deb6fd295162c48f
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
53.0022 C3HO+ 1 53.0022 0.36
53.0386 C4H5+ 1 53.0386 0.44
55.0178 C3H3O+ 1 55.0178 -0.93
55.0542 C4H7+ 1 55.0542 -1.03
56.0495 C3H6N+ 1 56.0495 -0.1
58.0651 C3H8N+ 1 58.0651 -0.1
60.0444 C2H6NO+ 1 60.0444 -0.34
62.0151 C5H2+ 1 62.0151 -0.67
63.0229 C5H3+ 1 63.0229 -0.26
64.0307 C5H4+ 1 64.0308 -0.02
65.0386 C5H5+ 1 65.0386 -0.25
66.0464 C5H6+ 1 66.0464 -0.33
67.0416 C4H5N+ 1 67.0417 -1.2
67.9893 C3O2+ 1 67.9893 -0.01
68.0494 C4H6N+ 1 68.0495 -1.11
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 -0.89
77.0385 C6H5+ 1 77.0386 -0.6
78.0338 C5H4N+ 1 78.0338 -0.07
78.0464 C6H6+ 1 78.0464 -0.41
79.0542 C6H7+ 1 79.0542 -0.08
81.0334 C5H5O+ 1 81.0335 -1
84.0808 C5H10N+ 1 84.0808 0.41
88.0307 C7H4+ 1 88.0308 -0.81
89.0386 C7H5+ 1 89.0386 -0.3
90.0464 C7H6+ 1 90.0464 -0.02
91.0542 C7H7+ 1 91.0542 0.04
94.0411 C6H6O+ 1 94.0413 -2.09
95.0491 C6H7O+ 1 95.0491 -0.12
101.0386 C8H5+ 1 101.0386 -0.16
102.0464 C8H6+ 1 102.0464 -0.02
103.0542 C8H7+ 1 103.0542 -0.45
104.0494 C7H6N+ 1 104.0495 -1.11
105.0447 C6H5N2+ 1 105.0447 0.05
106.0652 C7H8N+ 1 106.0651 0.61
113.0385 C9H5+ 1 113.0386 -0.32
114.034 C8H4N+ 1 114.0338 1.35
114.0464 C9H6+ 1 114.0464 -0.1
115.0542 C9H7+ 1 115.0542 -0.06
116.0494 C8H6N+ 1 116.0495 -0.22
116.0622 C9H8+ 1 116.0621 0.93
117.0572 C8H7N+ 1 117.0573 -0.52
119.0492 C8H7O+ 1 119.0491 0.41
125.0386 C10H5+ 1 125.0386 0.27
126.0464 C10H6+ 1 126.0464 -0.09
127.0417 C9H5N+ 1 127.0417 0.07
127.0542 C10H7+ 1 127.0542 -0.37
128.0494 C9H6N+ 1 128.0495 -0.28
128.062 C10H8+ 1 128.0621 -0.17
129.0447 C8H5N2+ 1 129.0447 -0.27
129.0572 C9H7N+ 1 129.0573 -1.17
130.0651 C9H8N+ 1 130.0651 -0.2
132.0568 C9H8O+ 1 132.057 -1.18
134.0601 C8H8NO+ 1 134.06 0.74
137.0385 C11H5+ 1 137.0386 -0.41
138.0464 C11H6+ 1 138.0464 -0.16
139.0542 C11H7+ 1 139.0542 -0.05
140.0495 C10H6N+ 1 140.0495 -0.18
140.0618 C11H8+ 1 140.0621 -1.73
141.0573 C10H7N+ 1 141.0573 -0.29
141.0696 C11H9+ 1 141.0699 -2.17
142.0652 C10H8N+ 1 142.0651 0.45
143.0733 C10H9N+ 1 143.073 2.65
145.0649 C10H9O+ 1 145.0648 0.47
146.06 C9H8NO+ 1 146.06 -0.14
149.0386 C12H5+ 1 149.0386 0.36
150.0464 C12H6+ 1 150.0464 0.19
151.0542 C12H7+ 1 151.0542 -0.24
152.062 C12H8+ 1 152.0621 -0.01
153.0573 C11H7N+ 1 153.0573 -0.2
153.0702 C12H9+ 1 153.0699 1.85
154.0651 C11H8N+ 1 154.0651 -0.1
155.0604 C10H7N2+ 1 155.0604 0.1
163.0542 C13H7+ 1 163.0542 -0.04
164.0501 C12H6N+ 1 164.0495 3.75
164.062 C13H8+ 1 164.0621 -0.19
165.0699 C13H9+ 1 165.0699 0.14
166.0651 C12H8N+ 1 166.0651 -0.03
167.0729 C12H9N+ 1 167.073 0
168.057 C12H8O+ 1 168.057 -0.1
169.0648 C12H9O+ 1 169.0648 -0.07
170.0602 C11H8NO+ 1 170.06 1.06
176.0621 C14H8+ 1 176.0621 0.05
177.0574 C13H7N+ 1 177.0573 0.28
177.0695 C14H9+ 1 177.0699 -1.85
178.0653 C13H8N+ 1 178.0651 0.87
178.0775 C14H10+ 1 178.0777 -0.91
179.0605 C12H7N2+ 1 179.0604 0.42
179.0728 C13H9N+ 1 179.073 -0.62
180.0806 C13H10N+ 1 180.0808 -0.7
183.068 C12H9NO+ 1 183.0679 0.95
183.0808 C13H11O+ 1 183.0804 1.96
184.0757 C12H10NO+ 1 184.0757 -0.06
189.0572 C14H7N+ 1 189.0573 -0.69
189.0699 C15H9+ 1 189.0699 -0.09
190.0651 C14H8N+ 1 190.0651 -0.03
191.0729 C14H9N+ 1 191.073 -0.16
192.0807 C14H10N+ 1 192.0808 -0.39
193.0886 C14H11N+ 1 193.0886 -0.06
194.06 C13H8NO+ 1 194.06 0
196.0518 C13H8O2+ 1 196.0519 -0.51
202.0776 C16H10+ 1 202.0777 -0.65
203.0728 C15H9N+ 1 203.073 -0.59
204.0809 C15H10N+ 1 204.0808 0.41
205.0888 C15H11N+ 1 205.0886 1.17
206.0968 C15H12N+ 1 206.0964 1.77
216.0808 C16H10N+ 1 216.0808 0.25
217.0886 C16H11N+ 1 217.0886 0.04
230.0968 C17H12N+ 1 230.0964 1.58
PK$NUM_PEAK: 121
PK$PEAK: m/z int. rel.int.
50.0151 4481547 56
51.0229 3723348.8 46
53.0022 1209931.6 15
53.0386 3008266.8 37
55.0178 213014.1 2
55.0542 158072.1 1
56.0495 30776382 387
58.0651 7781262 97
60.0444 1087485.4 13
61.0073 871837.5625 10
62.0151 3570940.5 44
63.0229 17252604 217
64.0307 3138835.5 39
65.0386 20720220 260
66.0464 744480.4 9
67.0416 199257.4 2
67.9893 159274.7 2
68.0494 657022.8 8
70.0651 3080561 38
71.0729 3565533 44
74.015 1953199.2 24
75.0229 6061196.5 76
76.0307 1023612.938 12
77.0385 5479702 68
78.0338 566145.4 7
78.0464 1740865.4 21
79.0542 691090.7 8
81.0334 139466.8 1
84.0808 218941 2
87.0229 1507398.625 18
88.0307 1034383.8 13
89.0386 59177088 745
90.0464 7326105 92
91.0542 11324190 142
94.0411 114558.1 1
95.0491 9388599 118
101.0386 1924219 24
102.0464 4732450 59
103.0542 2408905.5 30
104.0494 165355.3 2
105.0447 6637851 83
106.0652 273157.7 3
113.0385 4947479.5 62
114.034 796579.7 10
114.0464 1070056.8 13
115.0542 33238046 418
116.0494 2865404.2 36
116.0622 264863.1 3
117.0572 3563948 44
119.0492 1557755.8 19
125.0386 850260.8 10
126.0464 5262461 66
127.0417 639574.6 8
127.0542 1250749.8 15
128.0494 8024184 101
128.062 4472557.5 56
129.0447 5438236 68
129.0572 542479.4 6
130.0651 1565803.4 19
132.0568 481984.2 6
134.0601 152652.7 1
137.0385 640179.8 8
138.0464 1550721.5 19
139.0542 49858940 627
140.0495 20433800 257
140.0618 4511871.5 56
141.0573 993035.4 12
141.0696 812130.4 10
142.0652 517197.5 6
143.0733 222374.7 2
145.0649 750869.6 9
146.06 1726884.5 21
149.0386 239119.1 3
150.0464 7958611 100
151.0542 2278324.2 28
152.0496 887539.4375 11
152.062 16716192 210
153.0573 2174077.5 27
153.0702 179269.3 2
154.0651 1106245.5 13
155.0604 1837918.1 23
162.0465 1054576.75 13
163.0542 39314208 494
164.0501 4675233.5 58
164.062 26041590 327
165.0699 68985408 868
166.0651 20527330 258
167.0729 8895831 111
168.057 11204119 141
169.0648 8487212 106
170.0602 1193687.8 15
176.0621 8985780 113
177.0574 6662039.5 83
177.0695 3004393.2 37
178.0653 5047073.5 63
178.0775 6363497.5 80
179.0605 2633636 33
179.0728 2109044.2 26
180.0806 1513877.1 19
183.068 532494.1 6
183.0808 148373.6 1
184.0757 466024.6 5
188.0499 822337.625 10
189.0572 3565596 44
189.0699 3061404.2 38
190.0651 59283384 746
191.0729 79347816 999
192.0807 10424935 131
193.0886 1563008.6 19
194.06 1742688.9 21
196.0518 3306251.5 41
202.0655 985454.1875 12
202.0776 280319 3
203.0728 2417595.5 30
204.0809 9635509 121
205.0888 153422.4 1
206.0968 180248.4 2
215.0729 1236234.875 15
216.0808 5734069.5 72
217.0886 4550161.5 57
230.0968 133799.1 1
//
