MassBank Record: HB000523

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Desipramine; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+

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

ACCESSION: HB000523
RECORD_TITLE: Desipramine; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80% (nominal)
AC$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$SPLASH: splash10-00di-9310000000-f6c35d0ca79d24ab87a7
PK$ANNOTATION: 72.0807 C4H10N+ 1 72.0808 -1.65
  91.0543 C7H7+ 1 91.0542 0.41
  105.0696 C8H9+ 1 105.0699 -2.53
  118.0651 C8H8N+ 1 118.0651 -0.12
  130.0653 C9H8N+ 1 130.0651 1.65
  165.0703 C13H9+ 1 165.0699 2.81
  167.0857 C13H11+ 1 167.0855 1.32
  180.0808 C13H10N+ 1 180.0808 0.02
  192.0811 C14H10N+ 1 192.0808 1.78
  193.0887 C14H11N+ 1 193.0886 0.52
  194.0965 C14H12N+ 1 194.0964 0.46
  195.1044 C14H13N+ 1 195.1043 0.55
  196.112 C14H14N+ 1 196.1121 -0.53
  206.0969 C15H12N+ 1 206.0964 2.33
  207.1041 C15H13N+ 1 207.1043 -0.69
  208.1122 C15H14N+ 1 208.1121 0.36
  220.1121 C16H14N+ 1 220.1121 0.03
  236.1434 C17H18N+ 1 236.1434 -0.03
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  72.0807 1.32517E7 999.0
  91.0543 141010.0 10.0
  105.0696 50383.5 3.0
  118.0651 46562.80078125 3.0
  130.0653 44681.19921875 3.0
  165.0703 35817.5 2.0
  167.0857 51168.69921875 3.0
  180.0808 370194.0 27.0
  192.0811 35418.8984375 2.0
  193.0887 3634130.0 273.0
  194.0965 415476.0 31.0
  195.1044 278477.0 20.0
  196.112 137928.0 10.0
  206.0969 136188.0 10.0
  207.1041 53925.80078125 4.0
  208.1122 2051740.0 154.0
  220.1121 195590.0 14.0
  236.1434 40603.80078125 3.0
//