MassBank Record: HB000525

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Desipramine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: HB000525
RECORD_TITLE: Desipramine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2018.09.08
AUTHORS: Tobias Schulze, Carolin Huber, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2018
PUBLICATION: Oberacher H, Sasse M, Antignac J-P, Guitton Y, Debrauwer L, Jamin E L, Schulze T, Krauss M, Covaci A, Caballero-Casero N, Rosseau K, Damont A, Fenaille F, Lamoree M, Schymanski E, A European proposal for quality control and quality assurance of tandem mass spectral libraries, Environmental Sciences Europe, https://doi.org/10.1186/s12302-020-00314-9
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Desipramine
CH$NAME: 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H22N2
CH$EXACT_MASS: 266.1783
CH$SMILES: CNCCCN1C2=CC=CC=C2CCC3=CC=CC=C31
CH$IUPAC: InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3
CH$LINK: CAS 58-28-6
CH$LINK: CHEBI 47781
CH$LINK: CHEMSPIDER 2888
CH$LINK: INCHIKEY HCYAFALTSJYZDH-UHFFFAOYSA-N
CH$LINK: KEGG D07791
CH$LINK: PUBCHEM CID:2995

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90% (nominal)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.462 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 267.1856
MS$FOCUSED_ION: PRECURSOR_M/Z 267.1856
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1

PK$SPLASH: splash10-00di-9510000000-0911cac0110e4ee1ed50
PK$ANNOTATION: 72.0806 C4H10N+ 1 72.0808 -2.5
  91.0542 C7H7+ 1 91.0542 0.16
  105.0698 C8H9+ 1 105.0699 -0.57
  118.065 C8H8N+ 1 118.0651 -1.42
  130.0651 C9H8N+ 1 130.0651 -0.46
  165.0694 C13H9+ 1 165.0699 -2.83
  180.0807 C13H10N+ 1 180.0808 -0.57
  192.0808 C14H10N+ 1 192.0808 0.11
  193.0886 C14H11N+ 1 193.0886 -0.19
  194.0963 C14H12N+ 1 194.0964 -0.49
  195.1044 C14H13N+ 1 195.1043 0.78
  196.1116 C14H14N+ 1 196.1121 -2.24
  206.0966 C15H12N+ 1 206.0964 0.84
  207.1044 C15H13N+ 1 207.1043 0.49
  208.1119 C15H14N+ 1 208.1121 -0.67
  220.1119 C16H14N+ 1 220.1121 -0.59
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  72.0806 8434490.0 999.0
  91.0542 179708.0 21.0
  105.0698 42847.1015625 5.0
  118.065 81108.0 9.0
  130.0651 48944.69921875 5.0
  165.0694 68700.296875 8.0
  180.0807 425472.0 50.0
  192.0808 156330.0 18.0
  193.0886 3689760.0 437.0
  194.0963 546967.0 64.0
  195.1044 126124.0 14.0
  196.1116 72394.1015625 8.0
  206.0966 111694.0 13.0
  207.1044 80878.796875 9.0
  208.1119 1012010.0 119.0
  220.1119 206619.0 24.0
//