ACCESSION: MSBNK-Eawag-EQ356101
RECORD_TITLE: Trimipramine N-Oxide; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-03xr-0609000000-5e1da761f0cacc24e51c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.065 C3H8N+ 1 58.0651 -1.82
  71.0728 C4H9N+ 1 71.073 -1.84
  86.0964 C5H12N+ 1 86.0964 -0.65
  100.1121 C6H14N+ 1 100.1121 -0.16
  116.1069 C6H14NO+ 1 116.107 -0.52
  193.0882 C14H11N+ 1 193.0886 -2.33
  195.1038 C14H13N+ 1 195.1043 -2.11
  208.1118 C15H14N+ 1 208.1121 -1.28
  226.1226 C15H16NO+ 1 226.1226 -0.27
  249.1509 C18H19N+ 1 249.1512 -1.33
  250.159 C18H20N+ 1 250.159 -0.26
  311.2117 C20H27N2O+ 1 311.2118 -0.45
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  58.065 5216524.5 7
  71.0728 740248.3 1
  86.0964 14192279 19
  100.1121 2512483.2 3
  116.1069 524421568 719
  193.0882 2016596.9 2
  195.1038 1687943.5 2
  208.1118 26164534 35
  226.1226 2924251.8 4
  249.1509 833205.7 1
  250.159 37745068 51
  311.2117 728609536 999
//