ACCESSION: MSBNK-Eawag-EQ356105
RECORD_TITLE: Trimipramine N-Oxide; LC-ESI-QFT; MS2; CE: 75; 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 75 (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: splash10-0006-6930000000-439de5706c0bc196895f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -0.3
56.0495 C3H6N+ 1 56.0495 -0.46
58.0651 C3H8N+ 1 58.0651 -0.27
60.0444 C2H6NO+ 1 60.0444 -0.34
70.0651 C4H8N+ 1 70.0651 -0.37
71.0729 C4H9N+ 1 71.073 -0.71
79.0542 C6H7+ 1 79.0542 -0.21
84.0807 C5H10N+ 1 84.0808 -0.31
85.0886 C5H11N+ 1 85.0886 -0.48
86.0964 C5H12N+ 1 86.0964 -0.76
91.0542 C7H7+ 1 91.0542 -0.29
98.0964 C6H12N+ 1 98.0964 -0.06
99.1043 C6H13N+ 1 99.1043 0.19
100.1121 C6H14N+ 1 100.1121 -0.16
103.0542 C8H7+ 1 103.0542 -0.55
105.0699 C8H9+ 1 105.0699 0.03
106.0651 C7H8N+ 1 106.0651 0.14
115.0542 C9H7+ 1 115.0542 -0.41
116.107 C6H14NO+ 1 116.107 -0.26
117.0573 C8H7N+ 1 117.0573 -0.09
117.0699 C9H9+ 1 117.0699 -0.14
118.0651 C8H8N+ 1 118.0651 -0.22
120.0808 C8H10N+ 1 120.0808 0.62
129.0698 C10H9+ 1 129.0699 -0.28
130.0651 C9H8N+ 1 130.0651 0.11
131.0731 C9H9N+ 1 131.073 1.22
131.0855 C10H11+ 1 131.0855 0.02
132.0809 C9H10N+ 1 132.0808 0.71
143.073 C10H9N+ 1 143.073 0.62
144.0809 C10H10N+ 1 144.0808 0.65
157.0887 C11H11N+ 1 157.0886 0.76
158.0962 C11H12N+ 1 158.0964 -1.11
165.0696 C13H9+ 1 165.0699 -1.37
166.0777 C13H10+ 1 166.0777 -0.25
167.0729 C12H9N+ 1 167.073 -0.06
172.1122 C12H14N+ 1 172.1121 0.78
178.0775 C14H10+ 1 178.0777 -1.02
179.0729 C13H9N+ 1 179.073 -0.45
179.0858 C14H11+ 1 179.0855 1.47
180.0808 C13H10N+ 1 180.0808 -0.09
181.1009 C14H13+ 1 181.1012 -1.69
190.0777 C15H10+ 1 190.0777 -0.27
191.0727 C14H9N+ 1 191.073 -1.21
191.0858 C15H11+ 1 191.0855 1.43
192.0807 C14H10N+ 1 192.0808 -0.39
193.0886 C14H11N+ 1 193.0886 -0.21
194.0964 C14H12N+ 1 194.0964 -0.18
195.1042 C14H13N+ 1 195.1043 -0.31
204.0806 C15H10N+ 1 204.0808 -0.67
205.0883 C15H11N+ 1 205.0886 -1.32
206.0964 C15H12N+ 1 206.0964 -0.17
207.1042 C15H13N+ 1 207.1043 -0.34
208.1121 C15H14N+ 1 208.1121 -0.03
218.0962 C16H12N+ 1 218.0964 -1.13
219.1043 C16H13N+ 1 219.1043 0.32
220.1122 C16H14N+ 1 220.1121 0.38
221.1198 C16H15N+ 1 221.1199 -0.28
232.1123 C17H14N+ 1 232.1121 1.14
233.1199 C17H15N+ 1 233.1199 0.17
234.1277 C17H16N+ 1 234.1277 -0.15
235.1355 C17H17N+ 1 235.1356 -0.13
248.1434 C18H18N+ 1 248.1434 0.1
250.1592 C18H20N+ 1 250.159 0.7
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
55.0542 7791240.5 15
56.0495 18323996 36
58.0651 57532468 114
60.0444 7057109.5 14
70.0651 7922436.5 15
71.0729 108966568 217
79.0542 1208727.4 2
84.0807 20847882 41
85.0886 6877323 13
86.0964 179560928 358
91.0542 12096786 24
98.0964 3673849.5 7
99.1043 1501268.8 2
100.1121 716159.7 1
103.0542 1461174.1 2
105.0699 4202877 8
106.0651 2648284.8 5
115.0542 2455294.8 4
116.107 23499088 46
117.0573 1791092.1 3
117.0699 725274.6 1
118.0651 2448976.2 4
120.0808 572889.6 1
129.0698 1125325 2
130.0651 5832085 11
131.0731 548007.2 1
131.0855 649899.1 1
132.0809 596795.7 1
143.073 1238885.2 2
144.0809 3060983.5 6
157.0887 544862.8 1
158.0962 1540239.5 3
165.0696 2786061.2 5
166.0777 3775314 7
167.0729 5432776.5 10
172.1122 707880.4 1
178.0775 3896439.2 7
179.0729 548273.4 1
179.0858 1800909.9 3
180.0808 16235279 32
181.1009 778882 1
190.0777 619331.9 1
191.0727 733947.6 1
191.0858 1401342.2 2
192.0807 14277254 28
193.0886 500979712 999
194.0964 16299754 32
195.1042 14833281 29
204.0806 1652770.5 3
205.0883 1763115 3
206.0964 12842818 25
207.1042 8822013 17
208.1121 191960656 382
218.0962 2316593.5 4
219.1043 3030547.5 6
220.1122 7683075.5 15
221.1198 762801.4 1
232.1123 1241653.4 2
233.1199 590878.1 1
234.1277 24279244 48
235.1355 834807.1 1
248.1434 6446800.5 12
250.1592 1039804.2 2
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