MassBank Record: HB002649

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Desipramine; ESI-QTOF; MS2; CE: 50eV; R=15000; [M+H]+

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

ACCESSION: HB002649
RECORD_TITLE: Desipramine; ESI-QTOF; MS2; CE: 50eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$SPLASH: splash10-0006-3910000000-fc5e924257eee1a338d8
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  55.0567 15.6 4
  56.052 58 15
  57.0597 153.6 39
  65.0403 7.4 2
  67.0559 22.8 6
  69.0715 7.1 2
  70.0667 14.2 4
  71.0871 8.4 2
  72.0826 2102.8 536
  77.0399 13.9 4
  79.0553 21.2 5
  81.071 17 4
  83.0866 2.4 1
  85.1022 3.1 1
  89.0393 7.3 2
  90.0472 6.9 2
  91.055 62.5 16
  93.0704 3.3 1
  95.0861 14.7 4
  103.0546 16.8 4
  104.0497 2.1 1
  105.0703 15.9 4
  106.0654 11.7 3
  107.0858 3.1 1
  109.1014 3.1 1
  115.0544 28 7
  116.0496 9.2 2
  117.0574 20.4 5
  118.0651 47.5 12
  127.0542 3.4 1
  128.0494 9.5 2
  129.0695 3.1 1
  130.0652 45.3 12
  131.0728 2.6 1
  132.0806 4.7 1
  139.0539 15.4 4
  140.0494 6.3 2
  141.0696 5.1 1
  142.065 3.4 1
  143.0726 12.2 3
  144.0805 18.9 5
  145.0883 5 1
  152.0617 30.1 8
  153.0697 6.4 2
  154.0648 3.9 1
  156.0804 3.2 1
  158.096 10 3
  165.0695 180.4 46
  166.0771 57.5 15
  167.0726 164.3 42
  168.0804 6 2
  178.0769 59.2 15
  180.0803 356.1 91
  181.0882 31.4 8
  191.0725 123.5 31
  192.0803 596.5 152
  193.0884 3917.5 999
  194.096 458.2 117
  195.1038 71.9 18
  196.1115 40 10
  206.096 110.2 28
  207.1038 61.5 16
  208.1117 636.6 162
  220.1115 128.7 33
//