ACCESSION: MSBNK-Eawag-EA286113
RECORD_TITLE: Trimipramine; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-0a4l-8910000000-5341bd1feea3e6a75bc8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0493 C3H6N+ 1 56.0495 -2.6
  58.0651 C3H8N+ 1 58.0651 -0.1
  70.0651 C4H8N+ 1 70.0651 -0.51
  71.073 C4H9N+ 1 71.073 0.13
  85.0886 C5H11N+ 1 85.0886 -0.13
  91.0542 C7H7+ 1 91.0542 0.15
  100.1121 C6H14N+ 1 100.1121 -0.06
  180.0809 C13H10N+ 1 180.0808 0.86
  192.0806 C14H10N+ 1 192.0808 -0.97
  193.0885 C14H11N+ 1 193.0886 -0.31
  194.0964 C14H12N+ 1 194.0964 0.07
  206.0965 C15H12N+ 1 206.0964 0.17
  207.1038 C15H13N+ 1 207.1043 -2.18
  208.1119 C15H14N+ 1 208.1121 -0.89
  234.1277 C17H16N+ 1 234.1277 0.02
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  56.0493 9675.6 5
  58.0651 1853803.4 999
  70.0651 10272.2 5
  71.073 32760.4 17
  85.0886 40664.1 21
  91.0542 13162.1 7
  100.1121 734585 395
  180.0809 17435.7 9
  192.0806 75747.2 40
  193.0885 1240268.7 668
  194.0964 16821 9
  206.0965 20643.6 11
  207.1038 18781.1 10
  208.1119 233084.9 125
  234.1277 32756.5 17
//