ACCESSION: MSBNK-Eawag-EQ356106
RECORD_TITLE: Trimipramine N-Oxide; LC-ESI-QFT; MS2; CE: 90; 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 90 (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: splash10-0006-4910000000-e7ea9ad5c43e87f80a16
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.5
55.0542 C4H7+ 1 55.0542 -0.3
56.0495 C3H6N+ 1 56.0495 -0.46
58.0651 C3H8N+ 1 58.0651 -0.44
60.0444 C2H6NO+ 1 60.0444 -0.34
65.0385 C5H5+ 1 65.0386 -1.02
70.0651 C4H8N+ 1 70.0651 -0.65
71.0729 C4H9N+ 1 71.073 -0.85
77.0384 C6H5+ 1 77.0386 -2.29
79.0542 C6H7+ 1 79.0542 -0.84
84.0807 C5H10N+ 1 84.0808 -0.43
85.0886 C5H11N+ 1 85.0886 -0.48
86.0964 C5H12N+ 1 86.0964 -0.88
89.0384 C7H5+ 1 89.0386 -1.98
90.0464 C7H6+ 1 90.0464 -0.02
91.0542 C7H7+ 1 91.0542 -0.4
95.0491 C6H7O+ 1 95.0491 -0.12
98.0964 C6H12N+ 1 98.0964 -0.47
103.0542 C8H7+ 1 103.0542 -0.36
105.0447 C6H5N2+ 1 105.0447 -0.23
105.0698 C8H9+ 1 105.0699 -0.54
106.0651 C7H8N+ 1 106.0651 -0.52
115.0542 C9H7+ 1 115.0542 -0.67
116.0494 C8H6N+ 1 116.0495 -0.48
116.1069 C6H14NO+ 1 116.107 -0.52
117.0572 C8H7N+ 1 117.0573 -0.52
117.07 C9H9+ 1 117.0699 0.88
118.0651 C8H8N+ 1 118.0651 -0.47
128.0495 C9H6N+ 1 128.0495 -0.04
128.0619 C10H8+ 1 128.0621 -0.79
129.0698 C10H9+ 1 129.0699 -0.52
130.0651 C9H8N+ 1 130.0651 -0.2
131.0729 C9H9N+ 1 131.073 -0.46
141.0696 C11H9+ 1 141.0699 -1.96
143.073 C10H9N+ 1 143.073 0.27
144.0808 C10H10N+ 1 144.0808 0.1
152.0623 C12H8+ 1 152.0621 1.63
156.0807 C11H10N+ 1 156.0808 -0.68
157.0887 C11H11N+ 1 157.0886 0.31
158.0962 C11H12N+ 1 158.0964 -1.62
165.0698 C13H9+ 1 165.0699 -0.34
166.0777 C13H10+ 1 166.0777 -0.13
167.0729 C12H9N+ 1 167.073 -0.36
172.1118 C12H14N+ 1 172.1121 -1.72
178.0655 C13H8N+ 1 178.0651 2.16
178.0776 C14H10+ 1 178.0777 -0.4
179.0732 C13H9N+ 1 179.073 1.22
179.0854 C14H11+ 1 179.0855 -0.71
180.0807 C13H10N+ 1 180.0808 -0.25
181.0884 C13H11N+ 1 181.0886 -0.89
181.1009 C14H13+ 1 181.1012 -1.58
189.0697 C15H9+ 1 189.0699 -0.88
190.0648 C14H8N+ 1 190.0651 -1.56
190.0776 C15H10+ 1 190.0777 -0.75
191.0728 C14H9N+ 1 191.073 -0.63
191.0851 C15H11+ 1 191.0855 -2.13
192.0807 C14H10N+ 1 192.0808 -0.39
193.0885 C14H11N+ 1 193.0886 -0.37
194.0963 C14H12N+ 1 194.0964 -0.49
195.1042 C14H13N+ 1 195.1043 -0.31
204.0807 C15H10N+ 1 204.0808 -0.13
205.0887 C15H11N+ 1 205.0886 0.24
206.0964 C15H12N+ 1 206.0964 -0.22
207.1042 C15H13N+ 1 207.1043 -0.29
208.1121 C15H14N+ 1 208.1121 -0.12
217.0882 C16H11N+ 1 217.0886 -1.75
218.0963 C16H12N+ 1 218.0964 -0.71
219.1042 C16H13N+ 1 219.1043 -0.32
220.1121 C16H14N+ 1 220.1121 0.2
232.1119 C17H14N+ 1 232.1121 -0.93
233.1198 C17H15N+ 1 233.1199 -0.48
234.1277 C17H16N+ 1 234.1277 -0.2
248.1435 C18H18N+ 1 248.1434 0.3
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
53.0386 604463.6 1
55.0542 5633657.5 11
56.0495 28914078 61
58.0651 47449336 100
60.0444 4090722.5 8
65.0385 1639962 3
70.0651 9457946 20
71.0729 107061168 227
77.0384 584709.8 1
79.0542 1542256.5 3
84.0807 18307150 38
85.0886 3838621.5 8
86.0964 76788976 162
89.0384 1189938.9 2
90.0464 2369784 5
91.0542 16979754 36
95.0491 1114183.1 2
98.0964 1334029.4 2
103.0542 3273593.8 6
105.0447 492020 1
105.0698 2849946.2 6
106.0651 3930000.2 8
115.0542 5440902.5 11
116.0494 905013.8 1
116.1069 4059837.8 8
117.0572 2794531.2 5
117.07 1196446.8 2
118.0651 2545133 5
128.0495 496114.2 1
128.0619 1040843.2 2
129.0698 1355805.6 2
130.0651 6967091 14
131.0729 726386.4 1
141.0696 635587.4 1
143.073 1651496.9 3
144.0808 3074766.8 6
152.0623 892603.3 1
156.0807 629993.8 1
157.0887 558473.9 1
158.0962 1047122.6 2
165.0698 13305628 28
166.0777 9663415 20
167.0729 23240616 49
172.1118 630111 1
178.0655 1253402.8 2
178.0776 5343684 11
179.0732 1115860.6 2
179.0854 2850401.2 6
180.0807 14459200 30
181.0884 1003674.9 2
181.1009 478339.8 1
189.0697 664104.1 1
190.0648 630932.1 1
190.0776 739876.3 1
191.0728 4990478.5 10
191.0851 941277.6 1
192.0807 70713152 150
193.0885 470776448 999
194.0963 19183652 40
195.1042 2694680.8 5
204.0807 4902672.5 10
205.0887 2313279.8 4
206.0964 14527132 30
207.1042 10159534 21
208.1121 55467284 117
217.0882 646143.9 1
218.0963 6683004.5 14
219.1042 2909644 6
220.1121 4755752 10
232.1119 3064201.8 6
233.1198 765417.2 1
234.1277 12957851 27
248.1435 1760679.5 3
//
