MassBank Record: HB000530

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Desipramine; LC-ESI-ITFT; MS2; CE: 95%; R=15000; [M+H]+

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

ACCESSION: HB000530
RECORD_TITLE: Desipramine; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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$SPLASH: splash10-00dl-9610000000-2333d47fdc6add3f4f0f
PK$ANNOTATION: 57.057 C3H7N+ 1 57.0573 -4.48
  72.0806 C4H10N+ 1 72.0808 -1.97
  91.0542 C7H7+ 1 91.0542 0.23
  118.0652 C8H8N+ 1 118.0651 1.01
  130.0652 C9H8N+ 1 130.0651 0.71
  144.0808 C10H10N+ 1 144.0808 0.07
  165.0701 C13H9+ 1 165.0699 1.18
  166.0776 C13H10+ 1 166.0777 -0.57
  167.0729 C12H9N+ 1 167.073 -0.45
  178.0777 C14H10+ 1 178.0777 -0.09
  180.0808 C13H10N+ 1 180.0808 -0.04
  192.0806 C14H10N+ 1 192.0808 -0.9
  193.0886 C14H11N+ 1 193.0886 -0.18
  194.0964 C14H12N+ 1 194.0964 -0.17
  195.1043 C14H13N+ 1 195.1043 0.46
  196.1119 C14H14N+ 1 196.1121 -0.7
  206.0965 C15H12N+ 1 206.0964 0.58
  207.1043 C15H13N+ 1 207.1043 0.37
  208.1119 C15H14N+ 1 208.1121 -0.66
  220.1122 C16H14N+ 1 220.1121 0.78
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  57.057 320118.0 49.0
  72.0806 6450010.0 999.0
  91.0542 163623.0 25.0
  118.0652 75282.703125 11.0
  130.0652 59147.30078125 9.0
  144.0808 32693.80078125 5.0
  165.0701 60702.6015625 9.0
  166.0776 50785.6015625 7.0
  167.0729 77231.8984375 11.0
  178.0777 41544.3984375 6.0
  180.0808 415829.0 64.0
  192.0806 237370.0 36.0
  193.0886 3473660.0 538.0
  194.0964 565191.0 87.0
  195.1043 87789.1015625 13.0
  196.1119 38816.0 6.0
  206.0965 111435.0 17.0
  207.1043 69309.1015625 10.0
  208.1119 631982.0 97.0
  220.1122 150552.0 23.0
//