MassBank Record: HB000548

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Desipramine; LC-ESI-ITFT; MS2; CE: 145%; R=15000; [M+H]+

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

ACCESSION: HB000548
RECORD_TITLE: Desipramine; LC-ESI-ITFT; MS2; CE: 145%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 145% (nominal)
AC$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 8.463 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$SPLASH: splash10-0006-3900000000-29bb41e6293b0dcb4a38
PK$ANNOTATION: 56.0493 C3H6N+ 1 56.0495 -3.95
  57.0571 C3H7N+ 1 57.0573 -4.06
  65.0385 C5H5+ 1 65.0386 -1.51
  72.0807 C4H10N+ 1 72.0808 -1.58
  77.0384 C6H5+ 1 77.0386 -2.15
  89.0385 C7H5+ 1 89.0386 -0.61
  90.0464 C7H6+ 1 90.0464 -0.27
  91.0542 C7H7+ 1 91.0542 -0.02
  105.0449 C6H5N2+ 1 105.0447 1.27
  115.0541 C9H7+ 1 115.0542 -0.75
  116.0492 C8H6N+ 1 116.0495 -2.29
  117.0571 C8H7N+ 1 117.0573 -1.8
  118.0654 C8H8N+ 1 118.0651 2.44
  128.0494 C9H6N+ 1 128.0495 -0.3
  139.0547 C11H7+ 1 139.0542 3.15
  140.0622 C11H8+ 1 140.0621 1.16
  152.0621 C12H8+ 1 152.0621 0.41
  164.0616 C13H8+ 1 164.0621 -2.71
  165.0699 C13H9+ 1 165.0699 -0.1
  166.0651 C12H8N+ 1 166.0651 -0.35
  166.0777 C13H10+ 1 166.0777 0.09
  167.0729 C12H9N+ 1 167.073 -0.53
  177.0567 C13H7N+ 1 177.0573 -3.14
  178.0652 C13H8N+ 1 178.0651 0.22
  178.0776 C14H10+ 1 178.0777 -0.48
  179.0729 C13H9N+ 1 179.073 -0.2
  180.0807 C13H10N+ 1 180.0808 -0.28
  190.065 C14H8N+ 1 190.0651 -0.87
  191.073 C14H9N+ 1 191.073 0.1
  192.0808 C14H10N+ 1 192.0808 -0.13
  193.0885 C14H11N+ 1 193.0886 -0.44
  194.0963 C14H12N+ 1 194.0964 -0.51
  204.0811 C15H10N+ 1 204.0808 1.57
  206.0961 C15H12N+ 1 206.0964 -1.45
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  56.0493 109898.0 84.0
  57.0571 587773.0 453.0
  65.0385 63326.6015625 48.0
  72.0807 885324.0 682.0
  77.0384 51740.69921875 39.0
  89.0385 170507.0 131.0
  90.0464 167704.0 129.0
  91.0542 261599.0 201.0
  105.0449 68807.1015625 53.0
  115.0541 110218.0 84.0
  116.0492 28716.900390625 22.0
  117.0571 75516.8984375 58.0
  118.0654 36300.69921875 27.0
  128.0494 64013.30078125 49.0
  139.0547 49509.6015625 38.0
  140.0622 43058.30078125 33.0
  152.0621 180291.0 138.0
  164.0616 35031.5 27.0
  165.0699 885080.0 682.0
  166.0651 136801.0 105.0
  166.0777 80864.0 62.0
  167.0729 468755.0 361.0
  177.0567 35658.80078125 27.0
  178.0652 71908.296875 55.0
  178.0776 147820.0 113.0
  179.0729 238102.0 183.0
  180.0807 314716.0 242.0
  190.065 106552.0 82.0
  191.073 770821.0 594.0
  192.0808 1295980.0 999.0
  193.0885 862965.0 665.0
  194.0963 264525.0 203.0
  204.0811 80492.703125 62.0
  206.0961 56849.69921875 43.0
//