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$EXACT_MASS: 266.17829999999997880877344869077205657958984375
CH$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 39761.3 266
  57.0568 74646.9 500
  65.0366 9173.2 61
  72.0796 146348.1 981
  77.037 19012.8 127
  89.0361 19693.2 132
  90.0427 12502.2 84
  91.0535 31154.9 209
  115.0508 11167.7 75
  128.0447 8660.1 58
  139.0526 7379.6 49
  152.0575 29359.5 197
  165.0652 86399.3 579
  166.0628 19874 133
  167.069 38820 260
  177.0596 9786.3 66
  178.0685 12287.2 82
  179.0709 16769.1 112
  180.0769 20995.5 141
  190.0615 19548.7 131
  191.0704 46097.1 309
  192.0761 107530 720
  193.0833 149109.3 999
  204.0778 8021.8 54
  206.0906 9992.6 67
  208.1069 9700.9 65
//