MassBank Record: HB000538

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Desipramine; LC-ESI-ITFT; MS2; CE: 115%; R=15000; [M+H]+

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

ACCESSION: HB000538
RECORD_TITLE: Desipramine; LC-ESI-ITFT; MS2; CE: 115%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 115% (nominal)
AC$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 8.449 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 267.1856
MS$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$SPLASH: splash10-006x-5900000000-cabfebdd26b5ff39166e
PK$ANNOTATION: 56.0492 C3H6N+ 1 56.0495 -4.7
  70.0649 C4H8N+ 1 70.0651 -3.48
  72.0806 C4H10N+ 1 72.0808 -2.13
  90.0463 C7H6+ 1 90.0464 -1.48
  91.0542 C7H7+ 1 91.0542 -0.4
  103.0538 C8H7+ 1 103.0542 -4.15
  105.0695 C8H9+ 1 105.0699 -3.62
  106.0649 C7H8N+ 1 106.0651 -1.89
  115.054 C9H7+ 1 115.0542 -1.64
  117.0573 C8H7N+ 1 117.0573 -0.04
  118.0652 C8H8N+ 1 118.0651 0.87
  130.0652 C9H8N+ 1 130.0651 0.33
  152.0619 C12H8+ 1 152.0621 -0.68
  165.0698 C13H9+ 1 165.0699 -0.7
  166.0777 C13H10+ 1 166.0777 -0.14
  167.0729 C12H9N+ 1 167.073 -0.39
  178.0652 C13H8N+ 1 178.0651 0.6
  178.0777 C14H10+ 1 178.0777 -0.01
  179.0733 C13H9N+ 1 179.073 1.81
  180.0808 C13H10N+ 1 180.0808 0.2
  191.073 C14H9N+ 1 191.073 0.48
  192.0808 C14H10N+ 1 192.0808 0.02
  193.0886 C14H11N+ 1 193.0886 -0.21
  194.0963 C14H12N+ 1 194.0964 -0.43
  204.0804 C15H10N+ 1 204.0808 -1.62
  206.096 C15H12N+ 1 206.0964 -2.24
  207.1038 C15H13N+ 1 207.1043 -2.14
  208.1119 C15H14N+ 1 208.1121 -0.73
  220.1119 C16H14N+ 1 220.1121 -0.72
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  56.0492 85907.1015625 20.0
  70.0649 49251.3984375 11.0
  72.0806 4179700.0 999.0
  90.0463 100018.0 23.0
  91.0542 312586.0 74.0
  103.0538 55917.69921875 13.0
  105.0695 34726.69921875 8.0
  106.0649 50351.0 12.0
  115.054 71432.796875 17.0
  117.0573 58248.30078125 13.0
  118.0652 95305.8984375 22.0
  130.0652 70954.203125 16.0
  152.0619 62921.19921875 15.0
  165.0698 372562.0 89.0
  166.0777 142553.0 34.0
  167.0729 412420.0 98.0
  178.0652 52353.3984375 12.0
  178.0777 114070.0 27.0
  179.0733 51742.30078125 12.0
  180.0808 563749.0 134.0
  191.073 153459.0 36.0
  192.0808 1476030.0 352.0
  193.0886 3448730.0 824.0
  194.0963 927410.0 221.0
  204.0804 49564.1015625 11.0
  206.096 178266.0 42.0
  207.1038 103198.0 24.0
  208.1119 152529.0 36.0
  220.1119 87777.3984375 20.0
//