MassBank Record: HB000545

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Desipramine; LC-ESI-ITFT; MS2; CE: 150%; R=15000; [M+H]+

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

ACCESSION: HB000545
RECORD_TITLE: Desipramine; LC-ESI-ITFT; MS2; CE: 150%; 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$EXACT_MASS: 266.17829999999997880877344869077205657958984375
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 150% (nominal)
AC$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 8.465 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$SPLASH: splash10-0006-2900000000-8ffb202f9d1574d1ad5a
PK$ANNOTATION: 65.0383 C5H5+ 1 65.0386 -4.32
  72.0806 C4H10N+ 1 72.0808 -2.34
  77.0383 C6H5+ 1 77.0386 -3.68
  89.0385 C7H5+ 1 89.0386 -0.69
  90.0464 C7H6+ 1 90.0464 -0.02
  91.0541 C7H7+ 1 91.0542 -0.87
  103.0537 C8H7+ 1 103.0542 -4.77
  105.0446 C6H5N2+ 1 105.0447 -1.29
  115.0542 C9H7+ 1 115.0542 -0.46
  117.0574 C8H7N+ 1 117.0573 0.71
  118.0653 C8H8N+ 1 118.0651 1.43
  128.0494 C9H6N+ 1 128.0495 -0.73
  139.054 C11H7+ 1 139.0542 -1.94
  152.0619 C12H8+ 1 152.0621 -0.69
  164.0617 C13H8+ 1 164.0621 -2.06
  165.0698 C13H9+ 1 165.0699 -0.56
  166.0651 C12H8N+ 1 166.0651 -0.34
  166.0777 C13H10+ 1 166.0777 0.19
  167.0728 C12H9N+ 1 167.073 -0.97
  177.0577 C13H7N+ 1 177.0573 2.54
  178.0647 C13H8N+ 1 178.0651 -2.26
  178.0777 C14H10+ 1 178.0777 -0.05
  179.0728 C13H9N+ 1 179.073 -0.87
  180.0807 C13H10N+ 1 180.0808 -0.17
  189.0702 C15H9+ 1 189.0699 1.88
  190.0652 C14H8N+ 1 190.0651 0.13
  191.0729 C14H9N+ 1 191.073 -0.26
  192.0807 C14H10N+ 1 192.0808 -0.57
  193.0885 C14H11N+ 1 193.0886 -0.32
  194.0962 C14H12N+ 1 194.0964 -1.17
  204.0805 C15H10N+ 1 204.0808 -1.26
  206.0958 C15H12N+ 1 206.0964 -3
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  65.0383 66034 60
  72.0806 623152.2 574
  77.0383 34905.4 32
  89.0385 150945.4 139
  90.0464 126101.5 116
  91.0541 255461 235
  103.0537 37148.6 34
  105.0446 65285.9 60
  115.0542 67815.1 62
  117.0574 64215.4 59
  118.0653 56310.5 51
  128.0494 55475.4 51
  139.054 52771.7 48
  152.0619 175903.9 162
  164.0617 45458.5 41
  165.0698 861073.5 793
  166.0651 166086.9 153
  166.0777 30295.9 27
  167.0728 402193.8 370
  177.0577 44510.4 41
  178.0647 80485.3 74
  178.0777 100211.6 92
  179.0728 202796 186
  180.0807 247254.5 227
  189.0702 34591.6 31
  190.0652 110328.2 101
  191.0729 808117.8 744
  192.0807 1083905.5 999
  193.0885 556949.3 513
  194.0962 153409.1 141
  204.0805 100406.3 92
  206.0958 50448.3 46
//