ACCESSION: MSBNK-Eawag-EQ356102
RECORD_TITLE: Trimipramine N-Oxide; LC-ESI-QFT; MS2; CE: 30; 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 30 (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: splash10-014i-2930000000-5d66139e9bd69e62522d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -0.99
58.0651 C3H8N+ 1 58.0651 -0.61
60.0443 C2H6NO+ 1 60.0444 -1.5
71.0729 C4H9N+ 1 71.073 -0.71
84.0807 C5H10N+ 1 84.0808 -1.14
85.0885 C5H11N+ 1 85.0886 -0.71
86.0964 C5H12N+ 1 86.0964 -0.76
98.0965 C6H12N+ 1 98.0964 0.86
99.1042 C6H13N+ 1 99.1043 -0.51
100.1121 C6H14N+ 1 100.1121 -0.16
116.1069 C6H14NO+ 1 116.107 -0.52
132.0809 C9H10N+ 1 132.0808 1.24
193.0877 C14H11N+ 1 193.0886 -4.87
194.0962 C14H12N+ 1 194.0964 -1.11
195.1043 C14H13N+ 1 195.1043 0
208.1121 C15H14N+ 1 208.1121 0.02
226.1225 C15H16NO+ 1 226.1226 -0.4
249.1511 C18H19N+ 1 249.1512 -0.29
250.159 C18H20N+ 1 250.159 -0.1
311.2117 C20H27N2O+ 1 311.2118 -0.16
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
56.0494 848573.8 1
58.0651 24365560 35
60.0443 2330238 3
71.0729 6919911.5 10
84.0807 2087728.8 3
85.0885 924304.9 1
86.0964 146563088 215
98.0965 1949843.1 2
99.1042 2297115.5 3
100.1121 5084779 7
116.1069 679541888 999
132.0809 1092812.6 1
193.0877 1451815.6 2
194.0962 1050532 1
195.1043 19704072 28
208.1121 171489872 252
226.1225 2807698 4
249.1511 9025074 13
250.159 96440176 141
311.2117 29172688 42
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