MassBank Record: HB002643

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Desipramine; ESI-QTOF; MS2; CE: 25eV; R=15000; [M+H]+

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

ACCESSION: HB002643
RECORD_TITLE: Desipramine; ESI-QTOF; MS2; CE: 25eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$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$SPLASH: splash10-00di-9020000000-1fa9d7d4d2092891073a
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  55.0568 14.199999809265137 1.0
  56.052 27.700000762939453 2.0
  57.0718 75.30000305175781 5.0
  67.056 27.600000381469727 2.0
  69.0716 19.899999618530273 1.0
  70.0668 8.699999809265137 1.0
  71.0872 57.099998474121094 3.0
  72.083 16703.099609375 999.0
  81.0712 41.099998474121094 2.0
  83.0868 20.0 1.0
  85.1024 34.099998474121094 2.0
  91.0552 8.699999809265137 1.0
  95.0863 77.0 5.0
  97.1021 20.0 1.0
  105.0704 15.5 1.0
  107.0858 11.399999618530273 1.0
  109.1016 45.79999923706055 3.0
  111.1172 9.199999809265137 1.0
  123.1169 16.899999618530273 1.0
  130.0653 9.5 1.0
  158.0963 27.200000762939453 2.0
  167.0728 11.199999809265137 1.0
  193.0884 499.8999938964844 30.0
  195.1041 130.60000610351562 8.0
  196.1119 195.39999389648438 12.0
  208.112 3139.199951171875 188.0
  210.1275 9.399999618530273 1.0
  236.1432 1009.5 60.0
  267.1856 1532.800048828125 92.0
//