MassBank Record: HB002497

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Desipramine; LC-ESI-QTOF; MS2; CE: 50 eV; R=3600; [M+H]+

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

ACCESSION: HB002497
RECORD_TITLE: Desipramine; LC-ESI-QTOF; MS2; CE: 50 eV; R=3600; [M+H]+
DATE: 2020.02.20
AUTHORS: Noelia Caballero-Casero, Adrian Covaci, Toxicological Center, University of Antwerp, Wilrijk, Belgium
LICENSE: CC0
COPYRIGHT: Copyright (c) by Toxicological Center, University of Antwerp, Wilrijk, Belgium
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: Flow Injection
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$INSTRUMENT: 6558 QTOF Agilent
AC$INSTRUMENT_TYPE: LC-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 3600
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: SOLVENT A water
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 267.1856
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-5900000000-89c3b1fa38ee70d7ad1c
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  56.0485 39761.30078125 266.0
  57.0568 74646.8984375 500.0
  65.0366 9173.2001953125 61.0
  72.0796 146348.0 981.0
  77.037 19012.80078125 127.0
  89.0361 19693.19921875 132.0
  90.0427 12502.2001953125 84.0
  91.0535 31154.900390625 209.0
  115.0508 11167.7001953125 75.0
  128.0447 8660.099609375 58.0
  139.0526 7379.60009765625 49.0
  152.0575 29359.5 197.0
  165.0652 86399.296875 579.0
  166.0628 19874.0 133.0
  167.069 38820.0 260.0
  177.0596 9786.2998046875 66.0
  178.0685 12287.2001953125 82.0
  179.0709 16769.099609375 112.0
  180.0769 20995.5 141.0
  190.0615 19548.69921875 131.0
  191.0704 46097.1015625 309.0
  192.0761 107530.0 720.0
  193.0833 149109.0 999.0
  204.0778 8021.7998046875 54.0
  206.0906 9992.599609375 67.0
  208.1069 9700.900390625 65.0
//