MassBank Record: HB000531

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Desipramine; LC-ESI-ITFT; MS2; CE: 100%; R=15000; [M+H]+

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

ACCESSION: HB000531
RECORD_TITLE: Desipramine; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100% (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 267.1854
MS$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$SPLASH: splash10-00dl-9810000000-d410132c88ff6da72438
PK$ANNOTATION: 57.0571 C3H7N+ 1 57.0573 -4.29
  70.0649 C4H8N+ 1 70.0651 -3.57
  72.0807 C4H10N+ 1 72.0808 -1.63
  91.0542 C7H7+ 1 91.0542 -0.5
  103.054 C8H7+ 1 103.0542 -2.57
  115.0541 C9H7+ 1 115.0542 -0.78
  118.0652 C8H8N+ 1 118.0651 0.42
  130.0651 C9H8N+ 1 130.0651 -0.48
  165.0698 C13H9+ 1 165.0699 -0.72
  166.0778 C13H10+ 1 166.0777 0.31
  167.0727 C12H9N+ 1 167.073 -1.22
  178.0778 C14H10+ 1 178.0777 0.82
  180.0808 C13H10N+ 1 180.0808 0.18
  192.0808 C14H10N+ 1 192.0808 0.04
  193.0886 C14H11N+ 1 193.0886 0.14
  194.0964 C14H12N+ 1 194.0964 0.07
  196.1118 C14H14N+ 1 196.1121 -1.38
  206.0963 C15H12N+ 1 206.0964 -0.44
  207.1041 C15H13N+ 1 207.1043 -0.87
  208.112 C15H14N+ 1 208.1121 -0.19
  220.1115 C16H14N+ 1 220.1121 -2.77
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  57.0571 525890.0 61.0
  70.0649 65096.1015625 7.0
  72.0807 8480170.0 999.0
  91.0542 253856.0 29.0
  103.054 37540.8984375 4.0
  115.0541 71810.0 8.0
  118.0652 119068.0 14.0
  130.0651 101890.0 12.0
  165.0698 154655.0 18.0
  166.0778 96900.5 11.0
  167.0727 171310.0 20.0
  178.0778 89958.0 10.0
  180.0808 611667.0 72.0
  192.0808 661854.0 77.0
  193.0886 5318820.0 626.0
  194.0964 976000.0 114.0
  196.1118 38610.80078125 4.0
  206.0963 198396.0 23.0
  207.1041 119331.0 14.0
  208.112 644186.0 75.0
  220.1115 194241.0 22.0
//