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$EXACT_MASS: 266.1783
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 15.600000381469727 4.0
  56.052 58.0 15.0
  57.0597 153.60000610351562 39.0
  65.0403 7.400000095367432 2.0
  67.0559 22.799999237060547 6.0
  69.0715 7.099999904632568 2.0
  70.0667 14.199999809265137 4.0
  71.0871 8.399999618530273 2.0
  72.0826 2102.800048828125 536.0
  77.0399 13.899999618530273 4.0
  79.0553 21.200000762939453 5.0
  81.071 17.0 4.0
  83.0866 2.4000000953674316 1.0
  85.1022 3.0999999046325684 1.0
  89.0393 7.300000190734863 2.0
  90.0472 6.900000095367432 2.0
  91.055 62.5 16.0
  93.0704 3.299999952316284 1.0
  95.0861 14.699999809265137 4.0
  103.0546 16.799999237060547 4.0
  104.0497 2.0999999046325684 1.0
  105.0703 15.899999618530273 4.0
  106.0654 11.699999809265137 3.0
  107.0858 3.0999999046325684 1.0
  109.1014 3.0999999046325684 1.0
  115.0544 28.0 7.0
  116.0496 9.199999809265137 2.0
  117.0574 20.399999618530273 5.0
  118.0651 47.5 12.0
  127.0542 3.4000000953674316 1.0
  128.0494 9.5 2.0
  129.0695 3.0999999046325684 1.0
  130.0652 45.29999923706055 12.0
  131.0728 2.5999999046325684 1.0
  132.0806 4.699999809265137 1.0
  139.0539 15.399999618530273 4.0
  140.0494 6.300000190734863 2.0
  141.0696 5.099999904632568 1.0
  142.065 3.4000000953674316 1.0
  143.0726 12.199999809265137 3.0
  144.0805 18.899999618530273 5.0
  145.0883 5.0 1.0
  152.0617 30.100000381469727 8.0
  153.0697 6.400000095367432 2.0
  154.0648 3.9000000953674316 1.0
  156.0804 3.200000047683716 1.0
  158.096 10.0 3.0
  165.0695 180.39999389648438 46.0
  166.0771 57.5 15.0
  167.0726 164.3000030517578 42.0
  168.0804 6.0 2.0
  178.0769 59.20000076293945 15.0
  180.0803 356.1000061035156 91.0
  181.0882 31.399999618530273 8.0
  191.0725 123.5 31.0
  192.0803 596.5 152.0
  193.0884 3917.5 999.0
  194.096 458.20001220703125 117.0
  195.1038 71.9000015258789 18.0
  196.1115 40.0 10.0
  206.096 110.19999694824219 28.0
  207.1038 61.5 16.0
  208.1117 636.5999755859375 162.0
  220.1115 128.6999969482422 33.0
//