MassBank Record: HB002644

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Desipramine; ESI-QTOF; MS2; CE: 30eV; R=15000; [M+H]+

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

ACCESSION: HB002644
RECORD_TITLE: Desipramine; ESI-QTOF; MS2; CE: 30eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$SPLASH: splash10-00di-9130000000-35ef3c9fae87e64dc074
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  55.0568 16.399999618530273 1.0
  56.0519 35.099998474121094 3.0
  57.0598 95.5 9.0
  67.056 28.700000762939453 3.0
  69.0716 17.5 2.0
  70.0669 10.399999618530273 1.0
  71.0871 37.70000076293945 3.0
  72.083 11132.0 999.0
  79.0557 11.100000381469727 1.0
  81.0712 34.29999923706055 3.0
  83.0867 12.5 1.0
  85.1023 21.399999618530273 2.0
  91.0551 16.100000381469727 1.0
  95.0863 54.0 5.0
  97.102 10.199999809265137 1.0
  105.0704 23.600000381469727 2.0
  107.0859 7.800000190734863 1.0
  109.1016 25.399999618530273 2.0
  115.0544 5.900000095367432 1.0
  118.0654 10.5 1.0
  123.117 6.800000190734863 1.0
  130.0652 18.5 2.0
  132.0807 8.100000381469727 1.0
  144.0807 11.699999809265137 1.0
  145.0885 8.899999618530273 1.0
  158.0963 35.29999923706055 3.0
  166.0771 7.900000095367432 1.0
  167.0729 20.299999237060547 2.0
  181.0885 11.800000190734863 1.0
  193.0883 1124.9000244140625 101.0
  195.104 188.1999969482422 17.0
  196.1117 195.6999969482422 18.0
  208.112 3496.199951171875 314.0
  210.1275 7.0 1.0
  236.1431 517.5 46.0
  267.1856 122.5 11.0
//