MassBank Record: HB000558

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Desipramine; LC-ESI-ITFT; MS2; CE: 175%; R=15000; [M+H]+

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

ACCESSION: HB000558
RECORD_TITLE: Desipramine; LC-ESI-ITFT; MS2; CE: 175%; R=15000; [M+H]+
DATE: 2018.09.08
AUTHORS: Tobias Schulze, Carolin Huber, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2018
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-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H22N2
CH$EXACT_MASS: 266.1783
CH$SMILES: CNCCCN1C2=CC=CC=C2CCC3=CC=CC=C31
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 58-28-6
CH$LINK: CHEBI 47781
CH$LINK: CHEMSPIDER 2888
CH$LINK: INCHIKEY HCYAFALTSJYZDH-UHFFFAOYSA-N
CH$LINK: KEGG D07791
CH$LINK: PUBCHEM CID:2995

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE: MS2
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 175% (nominal)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.447 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 267.1857
MS$FOCUSED_ION: PRECURSOR_M/Z 267.1856
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1

PK$SPLASH: splash10-00kf-1900000000-468a226106e35716b8ab
PK$ANNOTATION: 57.057 C3H7N+ 1 57.0573 -4.57
  65.0384 C5H5+ 1 65.0386 -3.02
  72.0806 C4H10N+ 1 72.0808 -2.36
  77.0384 C6H5+ 1 77.0386 -2.22
  89.0385 C7H5+ 1 89.0386 -0.64
  90.0465 C7H6+ 1 90.0464 0.73
  91.0542 C7H7+ 1 91.0542 -0.61
  103.0541 C8H7+ 1 103.0542 -1.54
  105.0447 C6H5N2+ 1 105.0447 -0.56
  115.0542 C9H7+ 1 115.0542 -0.26
  117.0574 C8H7N+ 1 117.0573 1.03
  128.0494 C9H6N+ 1 128.0495 -0.23
  129.0447 C8H5N2+ 1 129.0447 -0.32
  139.0543 C11H7+ 1 139.0542 0.33
  140.0498 C10H6N+ 1 140.0495 2.1
  151.0544 C12H7+ 1 151.0542 1.09
  152.0621 C12H8+ 1 152.0621 0.18
  153.0573 C11H7N+ 1 153.0573 0.11
  163.0541 C13H7+ 1 163.0542 -0.89
  164.0621 C13H8+ 1 164.0621 0.42
  165.0699 C13H9+ 1 165.0699 0.05
  166.0651 C12H8N+ 1 166.0651 -0.02
  167.0729 C12H9N+ 1 167.073 -0.38
  169.0649 C12H9O+ 1 169.0648 0.83
  177.0576 C13H7N+ 1 177.0573 1.72
  178.065 C13H8N+ 1 178.0651 -0.51
  178.0778 C14H10+ 1 178.0777 0.58
  179.0728 C13H9N+ 1 179.073 -0.76
  180.0807 C13H10N+ 1 180.0808 -0.24
  190.0652 C14H8N+ 1 190.0651 0.39
  191.0729 C14H9N+ 1 191.073 -0.08
  192.0808 C14H10N+ 1 192.0808 -0.05
  193.0885 C14H11N+ 1 193.0886 -0.75
  204.0809 C15H10N+ 1 204.0808 0.74
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  57.057 293111.0 288.0
  65.0384 103549.0 101.0
  72.0806 130386.0 128.0
  77.0384 42125.30078125 41.0
  89.0385 275569.0 271.0
  90.0465 100272.0 98.0
  91.0542 211241.0 208.0
  103.0541 27612.400390625 27.0
  105.0447 96769.703125 95.0
  115.0542 157428.0 155.0
  117.0574 74443.8984375 73.0
  128.0494 98337.6015625 96.0
  129.0447 41432.8984375 40.0
  139.0543 223018.0 219.0
  140.0498 89538.296875 88.0
  151.0544 49899.5 49.0
  152.0621 293914.0 289.0
  153.0573 39336.5 38.0
  163.0541 61127.8984375 60.0
  164.0621 194633.0 191.0
  165.0699 834685.0 821.0
  166.0651 265723.0 261.0
  167.0729 226096.0 222.0
  169.0649 48598.69921875 47.0
  177.0576 79167.703125 77.0
  178.065 163603.0 161.0
  178.0778 70779.796875 69.0
  179.0728 160526.0 158.0
  180.0807 79007.703125 77.0
  190.0652 289985.0 285.0
  191.0729 1014430.0 999.0
  192.0808 479462.0 472.0
  193.0885 152349.0 150.0
  204.0809 109043.0 107.0
//