MassBank Record: HB000521

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Desipramine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+

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

ACCESSION: HB000521
RECORD_TITLE: Desipramine; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70% (nominal)
AC$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 8.462 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 267.1856
MS$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$SPLASH: splash10-00di-9110000000-8a5342ad315aaf8e1100
PK$ANNOTATION: 72.0806 C4H10N+ 1 72.0808 -2.08
  91.0542 C7H7+ 1 91.0542 -0.09
  105.0697 C8H9+ 1 105.0699 -1.51
  118.065 C8H8N+ 1 118.0651 -1.42
  167.0858 C13H11+ 1 167.0855 1.78
  180.0808 C13H10N+ 1 180.0808 0.19
  193.0886 C14H11N+ 1 193.0886 0.13
  194.0964 C14H12N+ 1 194.0964 -0.25
  195.1042 C14H13N+ 1 195.1043 -0.08
  196.112 C14H14N+ 1 196.1121 -0.22
  206.0964 C15H12N+ 1 206.0964 -0.27
  207.1036 C15H13N+ 1 207.1043 -3.05
  208.1121 C15H14N+ 1 208.1121 -0.01
  220.1118 C16H14N+ 1 220.1121 -1.08
  222.1275 C16H16N+ 1 222.1277 -1.18
  236.1433 C17H18N+ 1 236.1434 -0.23
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  72.0806 1.58584E7 999.0
  91.0542 83012.203125 5.0
  105.0697 41780.80078125 2.0
  118.065 29673.5 1.0
  167.0858 80268.796875 5.0
  180.0808 177406.0 11.0
  193.0886 2271740.0 143.0
  194.0964 154989.0 9.0
  195.1042 388653.0 24.0
  196.112 249229.0 15.0
  206.0964 73590.5 4.0
  207.1036 45856.6015625 2.0
  208.1121 3048670.0 192.0
  220.1118 153974.0 9.0
  222.1275 56029.80078125 3.0
  236.1433 117237.0 7.0
//