MassBank Record: HB002647

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Desipramine; ESI-QTOF; MS2; CE: 45eV; R=15000; [M+H]+

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

ACCESSION: HB002647
RECORD_TITLE: Desipramine; ESI-QTOF; MS2; CE: 45eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 eV
AC$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$SPLASH: splash10-006x-5920000000-38b8d2ffc552f5441214
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  55.0566 16.7 4
  56.0519 57.4 14
  57.0597 151.8 38
  65.0404 5.1 1
  67.0559 26.6 7
  69.0715 8.3 2
  70.0668 14.6 4
  71.087 12.5 3
  72.0827 3184.7 801
  77.0399 9.7 2
  79.0554 21.6 5
  81.071 20.7 5
  83.0865 3.6 1
  85.1021 4.3 1
  89.0395 3.8 1
  90.0472 3.3 1
  91.055 55 14
  93.0704 4 1
  95.0862 20.3 5
  103.0545 14.9 4
  104.0498 2.3 1
  105.0703 21.2 5
  106.0654 10.6 3
  107.0856 4.1 1
  109.1013 5.7 1
  115.0544 23.1 6
  116.0497 6.4 2
  117.0574 16 4
  118.0651 41.1 10
  119.0853 2 1
  127.0543 2.2 1
  128.0493 5.9 1
  129.0696 3 1
  130.0651 45.2 11
  131.0727 2.6 1
  132.0807 5.8 1
  139.0539 11.2 3
  140.0494 4 1
  141.0696 3.2 1
  142.065 2.6 1
  143.0727 11.9 3
  144.0805 19.8 5
  145.0884 7.1 2
  152.0616 19.6 5
  153.0695 4.4 1
  154.0647 2.7 1
  156.0804 3.4 1
  157.0882 2.3 1
  158.096 16.7 4
  159.1037 2.7 1
  165.0695 114.7 29
  166.0771 43.5 11
  167.0726 101.5 26
  168.0802 4.6 1
  178.077 44.8 11
  180.0803 314.9 79
  181.0883 33.1 8
  191.0725 80.5 20
  192.0803 357.9 90
  193.0883 3971.4 999
  194.096 378 95
  195.1038 125.7 32
  196.1115 74.5 19
  206.0959 107 27
  207.1037 59.8 15
  208.1115 1246.4 314
  220.1115 143.8 36
//