MassBank Record: HB002642

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Desipramine; ESI-QTOF; MS2; CE: 20eV; R=15000; [M+H]+

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

ACCESSION: HB002642
RECORD_TITLE: Desipramine; ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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$SPLASH: splash10-00xr-9080000000-f5a78c665eecc6eae367
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  55.057 9.399999618530273 1.0
  56.0519 17.299999237060547 1.0
  57.072 70.30000305175781 4.0
  67.056 22.799999237060547 1.0
  69.0715 18.0 1.0
  71.0871 66.69999694824219 4.0
  72.083 17146.19921875 999.0
  81.0712 40.599998474121094 2.0
  83.0867 25.5 1.0
  85.1023 50.099998474121094 3.0
  95.0863 87.80000305175781 5.0
  97.102 33.29999923706055 2.0
  107.0858 11.699999809265137 1.0
  109.1015 65.80000305175781 4.0
  111.1172 18.700000762939453 1.0
  123.117 30.700000762939453 2.0
  137.1325 13.699999809265137 1.0
  158.0961 13.399999618530273 1.0
  193.0883 200.3000030517578 12.0
  195.1041 60.70000076293945 4.0
  196.1118 148.8000030517578 9.0
  208.1119 1734.199951171875 101.0
  210.1273 10.100000381469727 1.0
  236.1431 1196.800048828125 70.0
  267.1856 14314.5 834.0
//