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$EXACT_MASS: 266.1783
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$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 239516.0 22.0
  72.0806 1.04147E7 999.0
  91.0542 137972.0 13.0
  105.0698 52580.5 5.0
  118.0651 54087.8984375 5.0
  130.065 49627.3984375 4.0
  144.0806 32108.69921875 3.0
  158.0959 27230.0 2.0
  165.0704 37822.30078125 3.0
  166.078 27332.5 2.0
  167.0731 38157.6015625 3.0
  167.0853 31742.80078125 3.0
  178.0779 48245.69921875 4.0
  180.0809 402079.0 38.0
  192.0807 81578.8984375 7.0
  193.0886 3712480.0 356.0
  194.0963 476611.0 45.0
  195.1043 182606.0 17.0
  196.1121 131876.0 12.0
  206.0964 99521.0 9.0
  207.1039 80725.5 7.0
  208.112 1403480.0 134.0
  220.112 198773.0 19.0
//