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$EXACT_MASS: 266.1783
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 eV
AC$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 16.700000762939453 4.0
  56.0519 57.400001525878906 14.0
  57.0597 151.8000030517578 38.0
  65.0404 5.099999904632568 1.0
  67.0559 26.600000381469727 7.0
  69.0715 8.300000190734863 2.0
  70.0668 14.600000381469727 4.0
  71.087 12.5 3.0
  72.0827 3184.699951171875 801.0
  77.0399 9.699999809265137 2.0
  79.0554 21.600000381469727 5.0
  81.071 20.700000762939453 5.0
  83.0865 3.5999999046325684 1.0
  85.1021 4.300000190734863 1.0
  89.0395 3.799999952316284 1.0
  90.0472 3.299999952316284 1.0
  91.055 55.0 14.0
  93.0704 4.0 1.0
  95.0862 20.299999237060547 5.0
  103.0545 14.899999618530273 4.0
  104.0498 2.299999952316284 1.0
  105.0703 21.200000762939453 5.0
  106.0654 10.600000381469727 3.0
  107.0856 4.099999904632568 1.0
  109.1013 5.699999809265137 1.0
  115.0544 23.100000381469727 6.0
  116.0497 6.400000095367432 2.0
  117.0574 16.0 4.0
  118.0651 41.099998474121094 10.0
  119.0853 2.0 1.0
  127.0543 2.200000047683716 1.0
  128.0493 5.900000095367432 1.0
  129.0696 3.0 1.0
  130.0651 45.20000076293945 11.0
  131.0727 2.5999999046325684 1.0
  132.0807 5.800000190734863 1.0
  139.0539 11.199999809265137 3.0
  140.0494 4.0 1.0
  141.0696 3.200000047683716 1.0
  142.065 2.5999999046325684 1.0
  143.0727 11.899999618530273 3.0
  144.0805 19.799999237060547 5.0
  145.0884 7.099999904632568 2.0
  152.0616 19.600000381469727 5.0
  153.0695 4.400000095367432 1.0
  154.0647 2.700000047683716 1.0
  156.0804 3.4000000953674316 1.0
  157.0882 2.299999952316284 1.0
  158.096 16.700000762939453 4.0
  159.1037 2.700000047683716 1.0
  165.0695 114.69999694824219 29.0
  166.0771 43.5 11.0
  167.0726 101.5 26.0
  168.0802 4.599999904632568 1.0
  178.077 44.79999923706055 11.0
  180.0803 314.8999938964844 79.0
  181.0883 33.099998474121094 8.0
  191.0725 80.5 20.0
  192.0803 357.8999938964844 90.0
  193.0883 3971.39990234375 999.0
  194.096 378.0 95.0
  195.1038 125.69999694824219 32.0
  196.1115 74.5 19.0
  206.0959 107.0 27.0
  207.1037 59.79999923706055 15.0
  208.1115 1246.4000244140625 314.0
  220.1115 143.8000030517578 36.0
//