MassBank Record: HB000541

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Desipramine; LC-ESI-ITFT; MS2; CE: 130%; R=15000; [M+H]+

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

ACCESSION: HB000541
RECORD_TITLE: Desipramine; LC-ESI-ITFT; MS2; CE: 130%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130% (nominal)
AC$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$SPLASH: splash10-0006-3900000000-41de4614d1107d0cf7da
PK$ANNOTATION: 65.0383 C5H5+ 1 65.0386 -3.85
  70.0649 C4H8N+ 1 70.0651 -2.84
  72.0807 C4H10N+ 1 72.0808 -1.7
  89.0387 C7H5+ 1 89.0386 0.94
  90.0464 C7H6+ 1 90.0464 0.07
  91.0543 C7H7+ 1 91.0542 0.39
  103.054 C8H7+ 1 103.0542 -1.95
  106.0652 C7H8N+ 1 106.0651 1.15
  115.0543 C9H7+ 1 115.0542 0.47
  116.0497 C8H6N+ 1 116.0495 1.88
  117.0571 C8H7N+ 1 117.0573 -1.44
  118.0652 C8H8N+ 1 118.0651 0.59
  130.0654 C9H8N+ 1 130.0651 2.33
  152.062 C12H8+ 1 152.0621 -0.08
  164.0615 C13H8+ 1 164.0621 -3.65
  165.0699 C13H9+ 1 165.0699 0.09
  166.0652 C12H8N+ 1 166.0651 0.67
  166.0781 C13H10+ 1 166.0777 2.12
  167.073 C12H9N+ 1 167.073 0.04
  177.0697 C14H9+ 1 177.0699 -0.93
  178.065 C13H8N+ 1 178.0651 -0.63
  178.0778 C14H10+ 1 178.0777 0.29
  179.0732 C13H9N+ 1 179.073 1.52
  180.0808 C13H10N+ 1 180.0808 0.17
  190.0647 C14H8N+ 1 190.0651 -2.36
  191.0729 C14H9N+ 1 191.073 -0.02
  192.0808 C14H10N+ 1 192.0808 0.07
  193.0886 C14H11N+ 1 193.0886 0.08
  194.0964 C14H12N+ 1 194.0964 0.01
  204.0802 C15H10N+ 1 204.0808 -2.75
  206.0962 C15H12N+ 1 206.0964 -1.15
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  65.0383 33241.80078125 15.0
  70.0649 43683.1015625 20.0
  72.0807 2120460.0 999.0
  89.0387 71126.1015625 33.0
  90.0464 209853.0 98.0
  91.0543 376836.0 177.0
  103.054 67232.203125 31.0
  106.0652 56046.1015625 26.0
  115.0543 100116.0 47.0
  116.0497 55997.8984375 26.0
  117.0571 67885.703125 31.0
  118.0652 88944.0 41.0
  130.0654 64739.8984375 30.0
  152.062 101019.0 47.0
  164.0615 40148.6015625 18.0
  165.0699 708334.0 333.0
  166.0652 63742.30078125 30.0
  166.0781 116641.0 54.0
  167.073 587276.0 276.0
  177.0697 39310.1015625 18.0
  178.065 39920.80078125 18.0
  178.0778 183390.0 86.0
  179.0732 180597.0 85.0
  180.0808 509709.0 240.0
  190.0647 65533.3984375 30.0
  191.0729 487899.0 229.0
  192.0808 1973710.0 929.0
  193.0886 1934050.0 911.0
  194.0964 644998.0 303.0
  204.0802 69408.8984375 32.0
  206.0962 168701.0 79.0
//