MassBank Record: HB002646

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Desipramine; ESI-QTOF; MS2; CE: 40eV; R=15000; [M+H]+

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

ACCESSION: HB002646
RECORD_TITLE: Desipramine; ESI-QTOF; MS2; CE: 40eV; 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$EXACT_MASS: 266.17829999999997880877344869077205657958984375
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$SPLASH: splash10-00dl-9840000000-385a6b51f7d3a725d0b4
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  55.0567 18.4 4
  56.0519 51.2 11
  57.0598 137.1 29
  65.0403 3.5 1
  67.056 27.9 6
  69.0715 12.6 3
  70.0667 13.8 3
  71.0871 18.1 4
  72.0828 4664.8 999
  77.04 5.9 1
  79.0555 18.6 4
  81.0711 27 6
  83.0867 5.4 1
  85.1022 7.4 2
  91.0551 41.4 9
  93.0708 4.1 1
  95.0862 29.2 6
  97.1017 3.2 1
  103.0546 10.8 2
  105.0703 24.3 5
  106.0655 7.6 2
  107.0857 5.9 1
  109.1014 9.2 2
  115.0545 17.4 4
  116.0496 4.6 1
  117.0576 12.5 3
  118.0652 29.2 6
  119.0855 2.8 1
  128.0494 3.5 1
  130.0652 37.9 8
  131.0849 2.5 1
  132.0808 7.6 2
  139.0542 7.1 2
  140.0495 3.2 1
  143.0727 10.1 2
  144.0806 19.6 4
  145.0884 10.3 2
  152.0619 12.8 3
  153.0697 2.8 1
  156.0806 3 1
  157.0883 2.4 1
  158.0961 26.3 6
  159.104 3 1
  165.0696 68.9 15
  166.0771 25.3 5
  167.0727 60.1 13
  168.0805 4 1
  180.0805 242 52
  181.0884 28.9 6
  191.0728 52.6 11
  192.0804 200.6 43
  193.0884 3261.6 698
  194.0961 267 57
  195.1039 181 39
  196.1116 124 27
  206.0961 93.2 20
  207.1038 49.7 11
  208.1119 2143.8 459
  220.1117 142 30
  236.1429 80 17
  267.1856 0.6 0
//