MassBank Record: HB000553

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Desipramine; LC-ESI-ITFT; MS2; CE: 170%; R=15000; [M+H]+

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

ACCESSION: HB000553
RECORD_TITLE: Desipramine; LC-ESI-ITFT; MS2; CE: 170%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 170% (nominal)
AC$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 8.452 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 267.1855
MS$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$SPLASH: splash10-00kf-1900000000-e1ea54bda7c04af87794
PK$ANNOTATION: 65.0384 C5H5+ 1 65.0386 -2.78
  72.0806 C4H10N+ 1 72.0808 -1.75
  77.0384 C6H5+ 1 77.0386 -1.65
  89.0386 C7H5+ 1 89.0386 -0.1
  90.0463 C7H6+ 1 90.0464 -1.62
  91.0543 C7H7+ 1 91.0542 0.42
  105.0447 C6H5N2+ 1 105.0447 0.07
  115.0543 C9H7+ 1 115.0542 0.27
  116.0499 C8H6N+ 1 116.0495 3.46
  117.0571 C8H7N+ 1 117.0573 -1.5
  128.0494 C9H6N+ 1 128.0495 -0.27
  139.0543 C11H7+ 1 139.0542 0.17
  140.0495 C10H6N+ 1 140.0495 0.41
  151.0539 C12H7+ 1 151.0542 -2.23
  152.0619 C12H8+ 1 152.0621 -0.91
  153.0572 C11H7N+ 1 153.0573 -0.88
  163.0539 C13H7+ 1 163.0542 -2.2
  164.062 C13H8+ 1 164.0621 -0.13
  165.0699 C13H9+ 1 165.0699 0.16
  166.0652 C12H8N+ 1 166.0651 0.46
  167.0728 C12H9N+ 1 167.073 -0.72
  176.0621 C14H8+ 1 176.0621 0.16
  177.0576 C13H7N+ 1 177.0573 1.65
  178.0652 C13H8N+ 1 178.0651 0.54
  178.0776 C14H10+ 1 178.0777 -0.76
  179.0729 C13H9N+ 1 179.073 -0.31
  180.0809 C13H10N+ 1 180.0808 0.81
  190.0651 C14H8N+ 1 190.0651 0.02
  191.073 C14H9N+ 1 191.073 0.11
  192.0808 C14H10N+ 1 192.0808 0.2
  193.0887 C14H11N+ 1 193.0886 0.53
  194.0959 C14H12N+ 1 194.0964 -2.61
  204.0807 C15H10N+ 1 204.0808 -0.55
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  65.0384 99267.203125 90.0
  72.0806 176520.0 160.0
  77.0384 70441.6015625 64.0
  89.0386 278852.0 253.0
  90.0463 132320.0 120.0
  91.0543 233979.0 212.0
  105.0447 101098.0 91.0
  115.0543 123450.0 112.0
  116.0499 43324.8984375 39.0
  117.0571 39728.5 36.0
  128.0494 86798.0 78.0
  139.0543 145727.0 132.0
  140.0495 78846.6015625 71.0
  151.0539 40211.6015625 36.0
  152.0619 281817.0 256.0
  153.0572 40636.30078125 36.0
  163.0539 40454.19921875 36.0
  164.062 128193.0 116.0
  165.0699 1011750.0 919.0
  166.0652 245263.0 222.0
  167.0728 296903.0 269.0
  176.0621 53566.5 48.0
  177.0576 89402.203125 81.0
  178.0652 187814.0 170.0
  178.0776 112549.0 102.0
  179.0729 221545.0 201.0
  180.0809 113508.0 103.0
  190.0651 253139.0 230.0
  191.073 1099290.0 999.0
  192.0808 707296.0 642.0
  193.0887 184696.0 167.0
  194.0959 54489.8984375 49.0
  204.0807 103638.0 94.0
//