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$EXACT_MASS: 266.17829999999997880877344869077205657958984375
CH$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 13251687 999
  91.0543 141009.6 10
  105.0696 50383.5 3
  118.0651 46562.8 3
  130.0653 44681.2 3
  165.0703 35817.5 2
  167.0857 51168.7 3
  180.0808 370193.8 27
  192.0811 35418.9 2
  193.0887 3634130.2 273
  194.0965 415475.8 31
  195.1044 278477.2 20
  196.112 137928.1 10
  206.0969 136188 10
  207.1041 53925.8 4
  208.1122 2051740 154
  220.1121 195590.1 14
  236.1434 40603.8 3
//