MassBank Record: HB002645

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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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50
AC$CHROMATOGRAPHY: FLOW_RATE 20 uL/min
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 16.299999237060547 2.0
  56.0519 41.599998474121094 6.0
  57.0598 111.19999694824219 16.0
  67.0559 29.0 4.0
  69.0715 14.5 2.0
  70.0668 12.899999618530273 2.0
  71.0871 25.0 4.0
  72.0829 6966.39990234375 999.0
  79.0556 14.399999618530273 2.0
  81.0712 28.799999237060547 4.0
  83.0867 7.5 1.0
  85.1022 11.399999618530273 2.0
  91.0551 27.399999618530273 4.0
  93.0706 4.699999809265137 1.0
  95.0863 39.599998474121094 6.0
  97.1021 5.199999809265137 1.0
  103.0545 6.199999809265137 1.0
  105.0704 25.899999618530273 4.0
  106.0656 5.800000190734863 1.0
  107.0859 6.800000190734863 1.0
  109.1016 13.5 2.0
  115.0545 9.5 1.0
  117.0577 7.099999904632568 1.0
  118.0652 17.799999237060547 3.0
  130.0653 26.799999237060547 4.0
  132.0809 9.100000381469727 1.0
  139.0542 4.900000095367432 1.0
  143.0728 7.099999904632568 1.0
  144.0807 14.399999618530273 2.0
  145.0885 10.199999809265137 1.0
  152.0619 7.0 1.0
  158.0962 32.29999923706055 5.0
  166.0771 14.0 2.0
  167.0728 32.70000076293945 5.0
  180.0806 146.89999389648438 21.0
  181.0885 19.899999618530273 3.0
  192.0805 102.0999984741211 15.0
  193.0884 2013.9000244140625 289.0
  194.0961 146.1999969482422 21.0
  195.104 203.0 29.0
  196.1117 160.1999969482422 23.0
  208.112 2949.800048828125 423.0
  210.1279 3.5999999046325684 1.0
  220.1117 112.19999694824219 16.0
  236.143 217.10000610351562 31.0
  267.1856 8.899999618530273 1.0
//