ACCESSION: MSBNK-Eawag-EQ356107
RECORD_TITLE: Trimipramine N-Oxide; LC-ESI-QFT; MS2; CE: 120; 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 120 (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: splash10-0006-3900000000-669fde06388e037e5c12
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.63
53.0386 C4H5+ 1 53.0386 -0.31
55.0542 C4H7+ 1 55.0542 -0.48
56.0495 C3H6N+ 1 56.0495 -0.28
58.0651 C3H8N+ 1 58.0651 -0.27
60.0444 C2H6NO+ 1 60.0444 -0.67
61.0522 C2H7NO+ 1 61.0522 -0.41
63.0228 C5H3+ 1 63.0229 -2.17
64.0307 C5H4+ 1 64.0308 -1.43
65.0385 C5H5+ 1 65.0386 -0.56
66.0464 C5H6+ 1 66.0464 0.28
68.0494 C4H6N+ 1 68.0495 -0.67
70.0651 C4H8N+ 1 70.0651 -0.65
71.0729 C4H9N+ 1 71.073 -0.71
77.0384 C6H5+ 1 77.0386 -1.77
78.0464 C6H6+ 1 78.0464 -0.66
79.0541 C6H7+ 1 79.0542 -1.22
84.0807 C5H10N+ 1 84.0808 -0.54
85.0886 C5H11N+ 1 85.0886 -0.48
86.0964 C5H12N+ 1 86.0964 -0.76
89.0385 C7H5+ 1 89.0386 -0.64
90.0464 C7H6+ 1 90.0464 -0.02
91.0542 C7H7+ 1 91.0542 -0.18
92.0494 C6H6N+ 1 92.0495 -0.28
95.0491 C6H7O+ 1 95.0491 -0.43
102.0463 C8H6+ 1 102.0464 -1.49
103.0542 C8H7+ 1 103.0542 -0.55
104.0495 C7H6N+ 1 104.0495 0.62
105.0447 C6H5N2+ 1 105.0447 -0.71
105.0698 C8H9+ 1 105.0699 -0.35
106.0651 C7H8N+ 1 106.0651 -0.52
115.0542 C9H7+ 1 115.0542 -0.32
116.0494 C8H6N+ 1 116.0495 -0.57
116.0619 C9H8+ 1 116.0621 -1.74
117.0572 C8H7N+ 1 117.0573 -0.52
117.0699 C9H9+ 1 117.0699 -0.14
118.0651 C8H8N+ 1 118.0651 -0.56
127.0543 C10H7+ 1 127.0542 0.81
128.0494 C9H6N+ 1 128.0495 -0.51
128.062 C10H8+ 1 128.0621 -0.33
129.0447 C8H5N2+ 1 129.0447 -0.35
129.07 C10H9+ 1 129.0699 0.57
130.0651 C9H8N+ 1 130.0651 -0.2
131.0729 C9H9N+ 1 131.073 -0.46
139.0541 C11H7+ 1 139.0542 -1.05
140.0494 C10H6N+ 1 140.0495 -0.75
140.0618 C11H8+ 1 140.0621 -1.44
141.0697 C11H9+ 1 141.0699 -1.39
142.0651 C10H8N+ 1 142.0651 -0.39
143.073 C10H9N+ 1 143.073 0.06
144.0808 C10H10N+ 1 144.0808 0.52
146.06 C9H8NO+ 1 146.06 -0.41
151.0545 C12H7+ 1 151.0542 1.48
152.062 C12H8+ 1 152.0621 -0.34
153.0571 C11H7N+ 1 153.0573 -1.18
153.0698 C12H9+ 1 153.0699 -0.24
154.0651 C11H8N+ 1 154.0651 -0.49
155.0604 C10H7N2+ 1 155.0604 -0.09
156.0807 C11H10N+ 1 156.0808 -0.29
157.0886 C11H11N+ 1 157.0886 -0.26
158.0966 C11H12N+ 1 158.0964 0.91
164.062 C13H8+ 1 164.0621 -0.56
165.0699 C13H9+ 1 165.0699 -0.04
166.0652 C12H8N+ 1 166.0651 0.33
166.0776 C13H10+ 1 166.0777 -0.79
167.0729 C12H9N+ 1 167.073 -0.24
168.0571 C12H8O+ 1 168.057 0.62
168.0806 C12H10N+ 1 168.0808 -0.81
169.0644 C12H9O+ 1 169.0648 -2.14
176.0621 C14H8+ 1 176.0621 0.33
177.0574 C13H7N+ 1 177.0573 0.84
177.0696 C14H9+ 1 177.0699 -1.39
178.0653 C13H8N+ 1 178.0651 1.15
178.0776 C14H10+ 1 178.0777 -0.68
179.0603 C12H7N2+ 1 179.0604 -0.42
179.073 C13H9N+ 1 179.073 0.16
179.0852 C14H11+ 1 179.0855 -1.77
180.0807 C13H10N+ 1 180.0808 -0.42
181.0882 C13H11N+ 1 181.0886 -2.43
189.0699 C15H9+ 1 189.0699 0.18
190.0651 C14H8N+ 1 190.0651 -0.19
191.0729 C14H9N+ 1 191.073 -0.16
192.0807 C14H10N+ 1 192.0808 -0.6
193.0885 C14H11N+ 1 193.0886 -0.26
194.0963 C14H12N+ 1 194.0964 -0.49
196.0757 C13H10NO+ 1 196.0757 -0.1
204.0808 C15H10N+ 1 204.0808 0.02
205.0886 C15H11N+ 1 205.0886 0.19
206.0964 C15H12N+ 1 206.0964 -0.22
207.1042 C15H13N+ 1 207.1043 -0.15
208.1119 C15H14N+ 1 208.1121 -0.65
216.0814 C16H10N+ 1 216.0808 2.94
217.0885 C16H11N+ 1 217.0886 -0.28
218.0964 C16H12N+ 1 218.0964 -0.12
219.1043 C16H13N+ 1 219.1043 0.09
220.1124 C16H14N+ 1 220.1121 1.7
230.096 C17H12N+ 1 230.0964 -1.81
232.1121 C17H14N+ 1 232.1121 0.19
234.128 C17H16N+ 1 234.1277 1.34
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
50.015 603409.6 2
53.0386 1170892.1 4
55.0542 2244925 9
56.0495 56012396 238
58.0651 33347878 142
60.0444 2391160 10
61.0522 238668 1
63.0228 1165860.4 4
64.0307 262546.2 1
65.0385 9812726 41
66.0464 1138213 4
68.0494 236771.3 1
70.0651 12220604 52
71.0729 62558456 266
77.0384 2096517.1 8
78.0464 249786.3 1
79.0541 3163014.5 13
84.0807 8149820.5 34
85.0886 705743.4 3
86.0964 13234852 56
89.0385 20976340 89
90.0464 19004944 81
91.0542 28010996 119
92.0494 258967.8 1
95.0491 4618601.5 19
102.0463 899230.6 3
103.0542 5653089 24
104.0495 256868.8 1
105.0447 2258482.2 9
105.0698 668231.3 2
106.0651 5186021.5 22
115.0542 11315714 48
116.0494 1911165.8 8
116.0619 1021514.1 4
117.0572 5091452.5 21
117.0699 878037.7 3
118.0651 2325490.5 9
127.0543 235620 1
128.0494 5299772.5 22
128.062 2153482 9
129.0447 757012.6 3
129.07 944133.2 4
130.0651 6289638.5 26
131.0729 238282.1 1
139.0541 3897794 16
140.0494 807353 3
140.0618 3198522.2 13
141.0697 1582749 6
142.0651 935500.8 3
143.073 2540780 10
144.0808 1472200.9 6
146.06 2126152.2 9
151.0545 952497.5 4
152.062 8991932 38
153.0571 584419.2 2
153.0698 1504081.6 6
154.0651 2265786 9
155.0604 733884.9 3
156.0807 741840.4 3
157.0886 296735.3 1
158.0966 517157.6 2
164.062 1952317.2 8
165.0699 99724248 425
166.0652 11113788 47
166.0776 13199517 56
167.0729 76438488 325
168.0571 298664.8 1
168.0806 543085.9 2
169.0644 1510484.8 6
176.0621 1322465.1 5
177.0574 2291464.5 9
177.0696 1988022.4 8
178.0653 5724115 24
178.0776 12175687 51
179.0603 601731.8 2
179.073 4389516 18
179.0852 2519994.8 10
180.0807 11836228 50
181.0882 1158523.4 4
189.0699 2578621.8 10
190.0651 7794044 33
191.0729 74277056 316
192.0807 234267664 999
193.0885 171527472 731
194.0963 11723658 49
196.0757 774066.9 3
204.0808 16289219 69
205.0886 3035065 12
206.0964 15174524 64
207.1042 4723107.5 20
208.1119 2491867.5 10
216.0814 238165 1
217.0885 6200639 26
218.0964 11090116 47
219.1043 1142367 4
220.1124 908741 3
230.096 527305.3 2
232.1121 2048615.5 8
234.128 1050900.5 4
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