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$EXACT_MASS: 266.1783
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 18.399999618530273 4.0
  56.0519 51.20000076293945 11.0
  57.0598 137.10000610351562 29.0
  65.0403 3.5 1.0
  67.056 27.899999618530273 6.0
  69.0715 12.600000381469727 3.0
  70.0667 13.800000190734863 3.0
  71.0871 18.100000381469727 4.0
  72.0828 4664.7998046875 999.0
  77.04 5.900000095367432 1.0
  79.0555 18.600000381469727 4.0
  81.0711 27.0 6.0
  83.0867 5.400000095367432 1.0
  85.1022 7.400000095367432 2.0
  91.0551 41.400001525878906 9.0
  93.0708 4.099999904632568 1.0
  95.0862 29.200000762939453 6.0
  97.1017 3.200000047683716 1.0
  103.0546 10.800000190734863 2.0
  105.0703 24.299999237060547 5.0
  106.0655 7.599999904632568 2.0
  107.0857 5.900000095367432 1.0
  109.1014 9.199999809265137 2.0
  115.0545 17.399999618530273 4.0
  116.0496 4.599999904632568 1.0
  117.0576 12.5 3.0
  118.0652 29.200000762939453 6.0
  119.0855 2.799999952316284 1.0
  128.0494 3.5 1.0
  130.0652 37.900001525878906 8.0
  131.0849 2.5 1.0
  132.0808 7.599999904632568 2.0
  139.0542 7.099999904632568 2.0
  140.0495 3.200000047683716 1.0
  143.0727 10.100000381469727 2.0
  144.0806 19.600000381469727 4.0
  145.0884 10.300000190734863 2.0
  152.0619 12.800000190734863 3.0
  153.0697 2.799999952316284 1.0
  156.0806 3.0 1.0
  157.0883 2.4000000953674316 1.0
  158.0961 26.299999237060547 6.0
  159.104 3.0 1.0
  165.0696 68.9000015258789 15.0
  166.0771 25.299999237060547 5.0
  167.0727 60.099998474121094 13.0
  168.0805 4.0 1.0
  180.0805 242.0 52.0
  181.0884 28.899999618530273 6.0
  191.0728 52.599998474121094 11.0
  192.0804 200.60000610351562 43.0
  193.0884 3261.60009765625 698.0
  194.0961 267.0 57.0
  195.1039 181.0 39.0
  196.1116 124.0 27.0
  206.0961 93.19999694824219 20.0
  207.1038 49.70000076293945 11.0
  208.1119 2143.800048828125 459.0
  220.1117 142.0 30.0
  236.1429 80.0 17.0
  267.1856 0.6000000238418579 0.0
//