MassBank Record: HB000555

Home Search Record Index Data Privacy Imprint

Desipramine; LC-ESI-ITFT; MS2; CE: 180%; R=15000; [M+H]+

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

ACCESSION: HB000555
RECORD_TITLE: Desipramine; LC-ESI-ITFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180% (nominal)
AC$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$SPLASH: splash10-00kf-1900000000-596a2dafd5dbdf239a9f
PK$ANNOTATION: 65.0384 C5H5+ 1 65.0386 -2.43
  72.0807 C4H10N+ 1 72.0808 -0.37
  77.0386 C6H5+ 1 77.0386 0.23
  89.0386 C7H5+ 1 89.0386 -0.19
  90.0464 C7H6+ 1 90.0464 0.33
  91.0542 C7H7+ 1 91.0542 -0.84
  105.0446 C6H5N2+ 1 105.0447 -1.46
  115.0542 C9H7+ 1 115.0542 0.13
  117.0571 C8H7N+ 1 117.0573 -1.63
  128.0495 C9H6N+ 1 128.0495 0.32
  139.0542 C11H7+ 1 139.0542 -0.38
  140.0495 C10H6N+ 1 140.0495 0.08
  140.062 C11H8+ 1 140.0621 -0.49
  151.0539 C12H7+ 1 151.0542 -2.43
  152.062 C12H8+ 1 152.0621 -0.41
  153.0571 C11H7N+ 1 153.0573 -1.48
  163.0541 C13H7+ 1 163.0542 -1.07
  164.0621 C13H8+ 1 164.0621 0.06
  165.0699 C13H9+ 1 165.0699 -0.12
  166.0651 C12H8N+ 1 166.0651 -0.09
  167.0731 C12H9N+ 1 167.073 0.65
  176.0615 C14H8+ 1 176.0621 -3.05
  177.0574 C13H7N+ 1 177.0573 0.79
  177.069 C14H9+ 1 177.0699 -4.74
  178.065 C13H8N+ 1 178.0651 -0.75
  178.0778 C14H10+ 1 178.0777 0.35
  179.073 C13H9N+ 1 179.073 0.55
  180.081 C13H10N+ 1 180.0808 1.32
  190.0651 C14H8N+ 1 190.0651 -0.22
  191.0729 C14H9N+ 1 191.073 -0.45
  192.0808 C14H10N+ 1 192.0808 0.04
  193.0881 C14H11N+ 1 193.0886 -2.4
  204.0807 C15H10N+ 1 204.0808 -0.55
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  65.0384 104641.0 131.0
  72.0807 66927.3984375 84.0
  77.0386 74143.0 93.0
  89.0386 215502.0 270.0
  90.0464 112524.0 141.0
  91.0542 159189.0 199.0
  105.0446 85220.703125 107.0
  115.0542 119952.0 150.0
  117.0571 62031.69921875 77.0
  128.0495 58499.5 73.0
  139.0542 193768.0 243.0
  140.0495 64606.8984375 81.0
  140.062 49446.0 62.0
  151.0539 60492.80078125 75.0
  152.062 233344.0 293.0
  153.0571 39735.30078125 49.0
  163.0541 63483.19921875 79.0
  164.0621 178820.0 224.0
  165.0699 646029.0 811.0
  166.0651 196267.0 246.0
  167.0731 196502.0 246.0
  176.0615 64202.19921875 80.0
  177.0574 74407.703125 93.0
  177.069 32965.80078125 41.0
  178.065 155926.0 195.0
  178.0778 84409.6015625 106.0
  179.073 102264.0 128.0
  180.081 54596.8984375 68.0
  190.0651 283041.0 355.0
  191.0729 795172.0 999.0
  192.0808 362549.0 455.0
  193.0881 88385.6015625 111.0
  204.0807 61222.1015625 76.0
//