MassBank Record: HB002645

Home Search Record Index Data Privacy Imprint

Desipramine; ESI-QTOF; MS2; CE: 35eV; R=15000; [M+H]+

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

ACCESSION: HB002645
RECORD_TITLE: Desipramine; ESI-QTOF; MS2; CE: 35eV; R=15000; [M+H]+
DATE: 2020.02.20
AUTHORS: Herbert Oberacher, Institute of Legal Medicine and Core Facility Metabolomics, Medical University of Innsbruck, Innsbruck, Austria
LICENSE: CC0
COPYRIGHT: Copyright (c) 2020 by Institute of Legal Medicine and Core Facility Metabolomics, Medical University of Innsbruck, Innsbruck, Austria
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-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-methylpropan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H22N2
CH$EXACT_MASS: 266.1783
CH$SMILES: CNCCCN1C2=C(CCC3=C1C=CC=C3)C=CC=C2
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 50-47-5
CH$LINK: COMPTOX DTXSID6022896
CH$LINK: INCHIKEY HCYAFALTSJYZDH-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:2995

AC$INSTRUMENT: TripleTOF 5600+SCIEX
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: FLOW_RATE 20 uL/min
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: PRECURSOR_M/Z 267.1856
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-9340000000-664a43418231329b8a25
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  55.0568 16.3 2
  56.0519 41.6 6
  57.0598 111.2 16
  67.0559 29 4
  69.0715 14.5 2
  70.0668 12.9 2
  71.0871 25 4
  72.0829 6966.4 999
  79.0556 14.4 2
  81.0712 28.8 4
  83.0867 7.5 1
  85.1022 11.4 2
  91.0551 27.4 4
  93.0706 4.7 1
  95.0863 39.6 6
  97.1021 5.2 1
  103.0545 6.2 1
  105.0704 25.9 4
  106.0656 5.8 1
  107.0859 6.8 1
  109.1016 13.5 2
  115.0545 9.5 1
  117.0577 7.1 1
  118.0652 17.8 3
  130.0653 26.8 4
  132.0809 9.1 1
  139.0542 4.9 1
  143.0728 7.1 1
  144.0807 14.4 2
  145.0885 10.2 1
  152.0619 7 1
  158.0962 32.3 5
  166.0771 14 2
  167.0728 32.7 5
  180.0806 146.9 21
  181.0885 19.9 3
  192.0805 102.1 15
  193.0884 2013.9 289
  194.0961 146.2 21
  195.104 203 29
  196.1117 160.2 23
  208.112 2949.8 423
  210.1279 3.6 1
  220.1117 112.2 16
  236.143 217.1 31
  267.1856 8.9 1
//