MassBank Record: HB000535

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Desipramine; LC-ESI-ITFT; MS2; CE: 120%; R=15000; [M+H]+

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

ACCESSION: HB000535
RECORD_TITLE: Desipramine; LC-ESI-ITFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120% (nominal)
AC$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 8.462 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$SPLASH: splash10-006x-5900000000-6a5c4ffb86d4e73d943d
PK$ANNOTATION: 57.057 C3H7N+ 1 57.0573 -4.43
  72.0806 C4H10N+ 1 72.0808 -1.84
  89.0388 C7H5+ 1 89.0386 2
  90.0463 C7H6+ 1 90.0464 -1.67
  91.0541 C7H7+ 1 91.0542 -1.17
  106.0648 C7H8N+ 1 106.0651 -2.88
  115.054 C9H7+ 1 115.0542 -2.24
  117.0574 C8H7N+ 1 117.0573 0.67
  118.0651 C8H8N+ 1 118.0651 0.16
  130.065 C9H8N+ 1 130.0651 -0.95
  143.0733 C10H9N+ 1 143.073 2.3
  152.0622 C12H8+ 1 152.0621 0.69
  165.0698 C13H9+ 1 165.0699 -0.16
  166.0776 C13H10+ 1 166.0777 -0.34
  167.0729 C12H9N+ 1 167.073 -0.03
  178.0776 C14H10+ 1 178.0777 -0.73
  179.0725 C13H9N+ 1 179.073 -2.3
  180.0808 C13H10N+ 1 180.0808 0.18
  191.0729 C14H9N+ 1 191.073 -0.21
  192.0808 C14H10N+ 1 192.0808 0.04
  193.0886 C14H11N+ 1 193.0886 -0.02
  194.0964 C14H12N+ 1 194.0964 -0.16
  206.0962 C15H12N+ 1 206.0964 -1.11
  207.1039 C15H13N+ 1 207.1043 -1.83
  208.1116 C15H14N+ 1 208.1121 -2.25
  220.1126 C16H14N+ 1 220.1121 2.36
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  57.057 626991.2 217
  72.0806 2879642 999
  89.0388 45556.3 15
  90.0463 54710.9 18
  91.0541 301647.6 104
  106.0648 27972.9 9
  115.054 42832 14
  117.0574 42216.6 14
  118.0651 92693 32
  130.065 47927.9 16
  143.0733 33198.8 11
  152.0622 65230.4 22
  165.0698 436603 151
  166.0776 106302.6 36
  167.0729 395875.2 137
  178.0776 129119.4 44
  179.0725 90339.1 31
  180.0808 426853.5 148
  191.0729 184688.3 64
  192.0808 1464843.8 508
  193.0886 2422636.8 840
  194.0964 659386.4 228
  206.0962 128679.2 44
  207.1039 52339.1 18
  208.1116 65328.8 22
  220.1126 49514.9 17
//