MassBank Record: HB000551

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Desipramine; LC-ESI-ITFT; MS2; CE: 160%; R=15000; [M+H]+

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

ACCESSION: HB000551
RECORD_TITLE: Desipramine; LC-ESI-ITFT; MS2; CE: 160%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 160% (nominal)
AC$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$SPLASH: splash10-00kf-1900000000-e28588a006496c259eff
PK$ANNOTATION: 65.0384 C5H5+ 1 65.0386 -3.01
  72.0806 C4H10N+ 1 72.0808 -2.17
  77.0384 C6H5+ 1 77.0386 -1.75
  89.0385 C7H5+ 1 89.0386 -0.44
  90.0463 C7H6+ 1 90.0464 -1.28
  91.0542 C7H7+ 1 91.0542 -0.34
  105.0446 C6H5N2+ 1 105.0447 -1.02
  115.0542 C9H7+ 1 115.0542 -0.2
  116.0495 C8H6N+ 1 116.0495 -0.09
  117.0571 C8H7N+ 1 117.0573 -1.83
  128.0494 C9H6N+ 1 128.0495 -0.63
  139.0542 C11H7+ 1 139.0542 -0.49
  140.0493 C10H6N+ 1 140.0495 -1.45
  140.0619 C11H8+ 1 140.0621 -0.81
  152.062 C12H8+ 1 152.0621 -0.61
  164.062 C13H8+ 1 164.0621 -0.31
  165.0698 C13H9+ 1 165.0699 -0.39
  166.0651 C12H8N+ 1 166.0651 0
  167.0729 C12H9N+ 1 167.073 -0.45
  177.057 C13H7N+ 1 177.0573 -1.8
  177.0696 C14H9+ 1 177.0699 -1.64
  178.0653 C13H8N+ 1 178.0651 1.05
  178.0775 C14H10+ 1 178.0777 -1.28
  179.073 C13H9N+ 1 179.073 0.03
  180.0809 C13H10N+ 1 180.0808 0.64
  190.0649 C14H8N+ 1 190.0651 -1.1
  191.0729 C14H9N+ 1 191.073 -0.45
  192.0807 C14H10N+ 1 192.0808 -0.51
  193.0886 C14H11N+ 1 193.0886 -0.03
  194.0963 C14H12N+ 1 194.0964 -0.41
  204.0806 C15H10N+ 1 204.0808 -0.7
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  65.0384 108692.0 95.0
  72.0806 392830.0 344.0
  77.0384 57225.3984375 50.0
  89.0385 260343.0 228.0
  90.0463 144795.0 127.0
  91.0542 303652.0 266.0
  105.0446 102220.0 89.0
  115.0542 124139.0 109.0
  116.0495 41761.8984375 36.0
  117.0571 72417.3984375 63.0
  128.0494 93420.0 82.0
  139.0542 116555.0 102.0
  140.0493 33723.5 29.0
  140.0619 46150.30078125 40.0
  152.062 276342.0 242.0
  164.062 115255.0 101.0
  165.0698 1074330.0 943.0
  166.0651 270409.0 237.0
  167.0729 430077.0 377.0
  177.057 78517.703125 68.0
  177.0696 61621.80078125 54.0
  178.0653 135176.0 118.0
  178.0775 147372.0 129.0
  179.073 244575.0 214.0
  180.0809 209895.0 184.0
  190.0649 186750.0 163.0
  191.0729 1137650.0 999.0
  192.0807 1049930.0 921.0
  193.0886 413308.0 362.0
  194.0963 99900.703125 87.0
  204.0806 102688.0 90.0
//