MassBank Record: HB000526

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Desipramine; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+

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

ACCESSION: HB000526
RECORD_TITLE: Desipramine; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75% (nominal)
AC$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 8.454 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 267.1854
MS$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$SPLASH: splash10-00di-9210000000-7b6785d9d6cc28f8f72e
PK$ANNOTATION: 57.057 C3H7N+ 1 57.0573 -4.62
  72.0807 C4H10N+ 1 72.0808 -1.55
  91.0542 C7H7+ 1 91.0542 0.23
  105.0697 C8H9+ 1 105.0699 -1.86
  118.0648 C8H8N+ 1 118.0651 -2.47
  158.0961 C11H12N+ 1 158.0964 -1.84
  167.0853 C13H11+ 1 167.0855 -1.11
  180.081 C13H10N+ 1 180.0808 0.97
  193.0886 C14H11N+ 1 193.0886 0.14
  194.0963 C14H12N+ 1 194.0964 -0.64
  195.1042 C14H13N+ 1 195.1043 -0.01
  196.1123 C14H14N+ 1 196.1121 1.09
  206.0968 C15H12N+ 1 206.0964 1.84
  207.1046 C15H13N+ 1 207.1043 1.47
  208.112 C15H14N+ 1 208.1121 -0.22
  220.112 C16H14N+ 1 220.1121 -0.12
  236.1434 C17H18N+ 1 236.1434 0.07
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  57.057 130454.0 9.0
  72.0807 1.42755E7 999.0
  91.0542 101575.0 7.0
  105.0697 63602.0 4.0
  118.0648 45387.5 3.0
  158.0961 39252.5 2.0
  167.0853 80091.296875 5.0
  180.081 270404.0 18.0
  193.0886 2877440.0 201.0
  194.0963 316968.0 22.0
  195.1042 363756.0 25.0
  196.1123 198116.0 13.0
  206.0968 111247.0 7.0
  207.1046 42533.80078125 2.0
  208.112 2648840.0 185.0
  220.112 192658.0 13.0
  236.1434 74250.3984375 5.0
//