MassBank Record: HB000556

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Desipramine; LC-ESI-ITFT; MS2; CE: 165%; R=15000; [M+H]+

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

ACCESSION: HB000556
RECORD_TITLE: Desipramine; LC-ESI-ITFT; MS2; CE: 165%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 165% (nominal)
AC$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$SPLASH: splash10-00kf-2900000000-91c26f0154af3663237f
PK$ANNOTATION: 57.057 C3H7N+ 1 57.0573 -4.9
  65.0384 C5H5+ 1 65.0386 -3.37
  72.0806 C4H10N+ 1 72.0808 -2.57
  77.0385 C6H5+ 1 77.0386 -0.74
  89.0385 C7H5+ 1 89.0386 -0.47
  90.0464 C7H6+ 1 90.0464 0.14
  91.0542 C7H7+ 1 91.0542 -0.11
  103.0541 C8H7+ 1 103.0542 -1.02
  105.0446 C6H5N2+ 1 105.0447 -0.85
  115.0544 C9H7+ 1 115.0542 1.2
  117.057 C8H7N+ 1 117.0573 -2.29
  128.0493 C9H6N+ 1 128.0495 -1.3
  129.0446 C8H5N2+ 1 129.0447 -1.26
  139.0543 C11H7+ 1 139.0542 0.33
  140.0493 C10H6N+ 1 140.0495 -1.17
  140.062 C11H8+ 1 140.0621 -0.1
  151.0546 C12H7+ 1 151.0542 2.2
  152.062 C12H8+ 1 152.0621 -0.22
  153.0569 C11H7N+ 1 153.0573 -2.68
  163.0543 C13H7+ 1 163.0542 0.52
  164.0622 C13H8+ 1 164.0621 1.08
  165.0699 C13H9+ 1 165.0699 0.05
  166.0649 C12H8N+ 1 166.0651 -1.4
  167.0728 C12H9N+ 1 167.073 -0.93
  177.057 C13H7N+ 1 177.0573 -1.47
  178.0653 C13H8N+ 1 178.0651 1.03
  178.0775 C14H10+ 1 178.0777 -0.87
  179.073 C13H9N+ 1 179.073 0.35
  180.0808 C13H10N+ 1 180.0808 0.27
  190.065 C14H8N+ 1 190.0651 -0.41
  191.0729 C14H9N+ 1 191.073 -0.32
  192.0807 C14H10N+ 1 192.0808 -0.21
  193.0885 C14H11N+ 1 193.0886 -0.51
  204.0807 C15H10N+ 1 204.0808 -0.46
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  57.057 414206.0 390.0
  65.0384 113336.0 106.0
  72.0806 308062.0 290.0
  77.0385 57556.19921875 54.0
  89.0385 285453.0 269.0
  90.0464 138889.0 130.0
  91.0542 296494.0 279.0
  103.0541 38259.5 36.0
  105.0446 66262.5 62.0
  115.0544 122532.0 115.0
  117.057 64606.8984375 60.0
  128.0493 74965.203125 70.0
  129.0446 43739.0 41.0
  139.0543 158372.0 149.0
  140.0493 64978.3984375 61.0
  140.062 42692.30078125 40.0
  151.0546 67986.203125 64.0
  152.062 265588.0 250.0
  153.0569 33240.6015625 31.0
  163.0543 41831.5 39.0
  164.0622 152628.0 143.0
  165.0699 1029880.0 970.0
  166.0649 280836.0 264.0
  167.0728 325028.0 306.0
  177.057 69812.5 65.0
  178.0653 158346.0 149.0
  178.0775 123223.0 116.0
  179.073 235860.0 222.0
  180.0808 142090.0 133.0
  190.065 223230.0 210.0
  191.0729 1060020.0 999.0
  192.0807 818391.0 771.0
  193.0885 331331.0 312.0
  204.0807 112461.0 105.0
//