ACCESSION: MSBNK-Eawag-EQ356104
RECORD_TITLE: Trimipramine N-Oxide; LC-ESI-QFT; MS2; CE: 60; 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 60 (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: splash10-0a4u-9870000000-9912ea4897b0682cbb1d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -0.12
56.0495 C3H6N+ 1 56.0495 -0.46
58.0651 C3H8N+ 1 58.0651 -0.27
60.0444 C2H6NO+ 1 60.0444 -0.5
70.0651 C4H8N+ 1 70.0651 -0.65
71.0729 C4H9N+ 1 71.073 -0.57
84.0808 C5H10N+ 1 84.0808 -0.19
85.0886 C5H11N+ 1 85.0886 -0.36
86.0964 C5H12N+ 1 86.0964 -0.76
91.0542 C7H7+ 1 91.0542 -0.62
98.0964 C6H12N+ 1 98.0964 -0.16
99.1042 C6H13N+ 1 99.1043 -0.41
100.112 C6H14N+ 1 100.1121 -0.26
105.0699 C8H9+ 1 105.0699 -0.25
106.0652 C7H8N+ 1 106.0651 0.61
115.0543 C9H7+ 1 115.0542 0.46
116.107 C6H14NO+ 1 116.107 -0.26
118.0651 C8H8N+ 1 118.0651 -0.3
120.0808 C8H10N+ 1 120.0808 0.62
130.0651 C9H8N+ 1 130.0651 -0.12
132.0808 C9H10N+ 1 132.0808 0.03
144.0809 C10H10N+ 1 144.0808 0.86
146.0965 C10H12N+ 1 146.0964 0.37
158.0964 C11H12N+ 1 158.0964 -0.04
159.1043 C11H13N+ 1 159.1043 -0.01
165.0691 C13H9+ 1 165.0699 -4.71
167.0729 C12H9N+ 1 167.073 -0.18
172.1121 C12H14N+ 1 172.1121 -0.09
178.0774 C14H10+ 1 178.0777 -1.64
179.0855 C14H11+ 1 179.0855 -0.04
180.0807 C13H10N+ 1 180.0808 -0.2
191.0856 C15H11+ 1 191.0855 0.44
192.0806 C14H10N+ 1 192.0808 -0.81
193.0886 C14H11N+ 1 193.0886 -0.06
194.0964 C14H12N+ 1 194.0964 -0.18
195.1042 C14H13N+ 1 195.1043 -0.26
206.0965 C15H12N+ 1 206.0964 0.12
207.1043 C15H13N+ 1 207.1043 0
208.112 C15H14N+ 1 208.1121 -0.17
218.0963 C16H12N+ 1 218.0964 -0.71
219.1047 C16H13N+ 1 219.1043 1.96
220.1121 C16H14N+ 1 220.1121 -0.07
221.1199 C16H15N+ 1 221.1199 0.13
222.1277 C16H16N+ 1 222.1277 0.11
233.1198 C17H15N+ 1 233.1199 -0.35
234.1277 C17H16N+ 1 234.1277 -0.03
235.1351 C17H17N+ 1 235.1356 -1.83
248.1434 C18H18N+ 1 248.1434 0.26
249.151 C18H19N+ 1 249.1512 -0.73
250.159 C18H20N+ 1 250.159 -0.14
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
55.0542 5275453.5 15
56.0495 7649907 23
58.0651 54205036 164
60.0444 7134704.5 21
70.0651 4097489 12
71.0729 67069260 203
84.0808 16409145 49
85.0886 6863448.5 20
86.0964 262190960 794
91.0542 5084977.5 15
98.0964 4295331.5 13
99.1042 3010559.5 9
100.112 1979480.1 6
105.0699 3672360 11
106.0652 810114.9 2
115.0543 732107.7 2
116.107 90469224 274
118.0651 818397.7 2
120.0808 621479 1
130.0651 2653863.8 8
132.0808 1121866.1 3
144.0809 1931621.8 5
146.0965 524606.6 1
158.0964 1615999.5 4
159.1043 1011477.4 3
165.0691 602310.1 1
167.0729 528082.8 1
172.1121 1803292.5 5
178.0774 1206932 3
179.0855 832579.2 2
180.0807 6569146 19
191.0856 981865.4 2
192.0806 1145788.9 3
193.0886 241686128 732
194.0964 6738265.5 20
195.1042 31580390 95
206.0965 7095207 21
207.1043 2845281 8
208.112 329482432 999
218.0963 538917.2 1
219.1047 506380.4 1
220.1121 5001330 15
221.1199 1434010.9 4
222.1277 944676.4 2
233.1198 495820.3 1
234.1277 18973848 57
235.1351 1480262.9 4
248.1434 7934993.5 24
249.151 3720766 11
250.159 11497927 34
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