MassBank Record: HB000528

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Desipramine; LC-ESI-ITFT; MS2; CE: 85%; R=15000; [M+H]+

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

ACCESSION: HB000528
RECORD_TITLE: Desipramine; LC-ESI-ITFT; MS2; CE: 85%; 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$EXACT_MASS: 266.17829999999997880877344869077205657958984375
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$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$SPLASH: splash10-00di-9410000000-c06c20f63f64408b124f
PK$ANNOTATION: 57.0571 C3H7N+ 1 57.0573 -4.28
  72.0806 C4H10N+ 1 72.0808 -1.86
  91.0542 C7H7+ 1 91.0542 -0.11
  105.0698 C8H9+ 1 105.0699 -0.48
  118.0651 C8H8N+ 1 118.0651 0.17
  130.065 C9H8N+ 1 130.0651 -0.93
  144.0806 C10H10N+ 1 144.0808 -1.41
  158.0959 C11H12N+ 1 158.0964 -3.29
  165.0704 C13H9+ 1 165.0699 3.03
  166.078 C13H10+ 1 166.0777 1.91
  167.0731 C12H9N+ 1 167.073 0.64
  167.0853 C13H11+ 1 167.0855 -1.2
  178.0779 C14H10+ 1 178.0777 1.19
  180.0809 C13H10N+ 1 180.0808 0.47
  192.0807 C14H10N+ 1 192.0808 -0.42
  193.0886 C14H11N+ 1 193.0886 -0.1
  194.0963 C14H12N+ 1 194.0964 -0.56
  195.1043 C14H13N+ 1 195.1043 0.46
  196.1121 C14H14N+ 1 196.1121 -0.08
  206.0964 C15H12N+ 1 206.0964 -0.08
  207.1039 C15H13N+ 1 207.1043 -1.55
  208.112 C15H14N+ 1 208.1121 -0.44
  220.112 C16H14N+ 1 220.1121 -0.12
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  57.0571 239516.5 22
  72.0806 10414696 999
  91.0542 137972 13
  105.0698 52580.5 5
  118.0651 54087.9 5
  130.065 49627.4 4
  144.0806 32108.7 3
  158.0959 27230 2
  165.0704 37822.3 3
  166.078 27332.5 2
  167.0731 38157.6 3
  167.0853 31742.8 3
  178.0779 48245.7 4
  180.0809 402079.2 38
  192.0807 81578.9 7
  193.0886 3712478.2 356
  194.0963 476610.9 45
  195.1043 182605.8 17
  196.1121 131876.2 12
  206.0964 99521 9
  207.1039 80725.5 7
  208.112 1403482.9 134
  220.112 198772.7 19
//