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$EXACT_MASS: 266.17829999999997880877344869077205657958984375
CH$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 24492.3 9
  57.0575 84899.2 32
  70.0652 6635.8 2
  72.081 2580929.2 999
  91.0543 11464.7 4
  130.0661 5210.4 2
  167.0858 4151.1 1
  180.0794 17880.5 6
  193.0893 201453.6 77
  194.0965 14774.3 5
  195.1056 37743.2 14
  196.1128 30658.1 11
  206.0971 10653.6 4
  207.1028 7144.8 2
  208.1124 346556.7 134
  220.1111 19764.7 7
  222.129 7204.6 2
  236.1433 21574.4 8
//