ACCESSION: MSBNK-Eawag-EA286101
RECORD_TITLE: Trimipramine; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2861

CH$NAME: Trimipramine
CH$NAME: 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethyl-1-propanamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₂₆N₂
CH$EXACT_MASS: 294.2096
CH$SMILES: CC(CN1C2=CC=CC=C2CCC3=CC=CC=C31)CN(C)C
CH$IUPAC: InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3
CH$LINK: CAS 739-71-9
CH$LINK: CHEBI 9738
CH$LINK: KEGG D00394
CH$LINK: PUBCHEM CID:5584
CH$LINK: INCHIKEY ZSCDBOWYZJWBIY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5382
CH$LINK: COMPTOX DTXSID8023715

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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 8.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 295.2178
MS$FOCUSED_ION: PRECURSOR_M/Z 295.2169
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-0udi-0900000000-68bace4e48742b76d7b4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  100.1121 C6H14N+ 1 100.1121 0.54
  208.1119 C15H14N+ 1 208.1121 -0.8
  250.1591 C18H20N+ 1 250.159 0.26
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  100.1121 5368590.9 999
  208.1119 86865 16
  250.1591 335405.6 62
//