MassBank Record: HB002776

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Desipramine; LC-ESI-QFT; MS2; CE: CE30; R=17500; [M+H]+

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

ACCESSION: HB002776
RECORD_TITLE: Desipramine; LC-ESI-QFT; MS2; CE: CE30; R=17500; [M+H]+
DATE: 2019.09.23
AUTHORS: Kondic T, Singh R, Elapavalore A, Krier J, Mohammed Taha H, Narayanan M, Schymanski E
LICENSE: CC0
COPYRIGHT: Copyright (c) by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
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 standard compound
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
COMMENT: INTERNAL_ID 2

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=C(CCC3=C1C=CC=C3)C=CC=C2
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 50-47-5
CH$LINK: CHEBI 47781
CH$LINK: CHEMSPIDER 2888
CH$LINK: INCHIKEY HCYAFALTSJYZDH-UHFFFAOYSA-N
CH$LINK: KEGG D07791
CH$LINK: PUBCHEM CID:2995

AC$INSTRUMENT: Q Exactive Thermo Fisher Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE: MS2
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY CE30
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity UPLC BEH C18 1.7 um, 2.1 x 150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 2 min, 0/100 at 15 min, 0/100 at 20 min, 90/10 at 21 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.371 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 223.0628
MS$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 2.11.3.1

PK$SPLASH: splash10-00di-9110000000-5ca4c4f38a766c13b242
PK$ANNOTATION: 56.0498 C3H6N+ 1 56.0495 6.46
  57.0575 C3H7N+ 1 57.0573 4.11
  70.0652 C4H8N+ 1 70.0651 0.78
  72.081 C4H10N+ 1 72.0808 3.54
  91.0543 C7H7+ 1 91.0542 0.98
  130.0661 C9H8N+ 1 130.0651 7.46
  167.0858 C13H11+ 1 167.0855 1.75
  180.0794 C13H10N+ 1 180.0808 -7.59
  193.0893 C14H11N+ 1 193.0886 3.4
  194.0965 C14H12N+ 1 194.0964 0.45
  195.1056 C14H13N+ 1 195.1043 6.7
  196.1128 C14H14N+ 1 196.1121 3.57
  206.0971 C15H12N+ 1 206.0964 3.36
  207.1028 C15H13N+ 1 207.1043 -7.19
  208.1124 C15H14N+ 1 208.1121 1.6
  220.1111 C16H14N+ 1 220.1121 -4.42
  222.129 C16H16N+ 1 222.1277 5.85
  236.1433 C17H18N+ 1 236.1434 -0.21
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  56.0498 24492.30078125 9.0
  57.0575 84899.203125 32.0
  70.0652 6635.7998046875 2.0
  72.081 2580930.0 999.0
  91.0543 11464.7001953125 4.0
  130.0661 5210.39990234375 2.0
  167.0858 4151.10009765625 1.0
  180.0794 17880.5 6.0
  193.0893 201454.0 77.0
  194.0965 14774.2998046875 5.0
  195.1056 37743.19921875 14.0
  196.1128 30658.099609375 11.0
  206.0971 10653.599609375 4.0
  207.1028 7144.7998046875 2.0
  208.1124 346557.0 134.0
  220.1111 19764.69921875 7.0
  222.129 7204.60009765625 2.0
  236.1433 21574.400390625 8.0
//