MassBank Record: HB000543

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Desipramine; LC-ESI-ITFT; MS2; CE: 140%; R=15000; [M+H]+

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

ACCESSION: HB000543
RECORD_TITLE: Desipramine; LC-ESI-ITFT; MS2; CE: 140%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140% (nominal)
AC$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 8.465 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 267.1855
MS$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$SPLASH: splash10-0006-2900000000-5e0dc50191056a4ed927
PK$ANNOTATION: 65.0384 C5H5+ 1 65.0386 -2.56
  70.0651 C4H8N+ 1 70.0651 0.1
  72.0806 C4H10N+ 1 72.0808 -2.02
  77.0384 C6H5+ 1 77.0386 -2.59
  89.0385 C7H5+ 1 89.0386 -0.35
  90.0464 C7H6+ 1 90.0464 -0.19
  91.0542 C7H7+ 1 91.0542 -0.53
  103.0544 C8H7+ 1 103.0542 2.12
  105.0446 C6H5N2+ 1 105.0447 -1.51
  106.065 C7H8N+ 1 106.0651 -1.15
  115.0539 C9H7+ 1 115.0542 -2.58
  116.0494 C8H6N+ 1 116.0495 -0.75
  117.0572 C8H7N+ 1 117.0573 -0.47
  118.0649 C8H8N+ 1 118.0651 -2.13
  128.0492 C9H6N+ 1 128.0495 -2.04
  130.0649 C9H8N+ 1 130.0651 -1.66
  139.0538 C11H7+ 1 139.0542 -3.14
  152.062 C12H8+ 1 152.0621 -0.28
  165.0698 C13H9+ 1 165.0699 -0.47
  166.0652 C12H8N+ 1 166.0651 0.21
  166.0778 C13H10+ 1 166.0777 0.56
  167.0729 C12H9N+ 1 167.073 -0.42
  177.0569 C13H7N+ 1 177.0573 -2.2
  177.0707 C14H9+ 1 177.0699 4.5
  178.0651 C13H8N+ 1 178.0651 -0.12
  178.0775 C14H10+ 1 178.0777 -0.99
  179.0729 C13H9N+ 1 179.073 -0.36
  180.0807 C13H10N+ 1 180.0808 -0.34
  189.0704 C15H9+ 1 189.0699 2.77
  190.0648 C14H8N+ 1 190.0651 -1.48
  191.0729 C14H9N+ 1 191.073 -0.02
  192.0807 C14H10N+ 1 192.0808 -0.17
  193.0885 C14H11N+ 1 193.0886 -0.32
  194.0963 C14H12N+ 1 194.0964 -0.54
  204.0807 C15H10N+ 1 204.0808 -0.14
  206.0961 C15H12N+ 1 206.0964 -1.6
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  65.0384 65610.6015625 36.0
  70.0651 36068.5 19.0
  72.0806 1221350.0 676.0
  77.0384 32337.19921875 17.0
  89.0385 103413.0 57.0
  90.0464 188933.0 104.0
  91.0542 323932.0 179.0
  103.0544 44370.3984375 24.0
  105.0446 52043.5 28.0
  106.065 34724.19921875 19.0
  115.0539 103887.0 57.0
  116.0494 46010.30078125 25.0
  117.0572 72726.796875 40.0
  118.0649 71565.5 39.0
  128.0492 70177.703125 38.0
  130.0649 61434.5 34.0
  139.0538 30159.099609375 16.0
  152.062 178842.0 99.0
  165.0698 904148.0 501.0
  166.0652 124303.0 68.0
  166.0778 73782.6015625 40.0
  167.0729 545747.0 302.0
  177.0569 40589.3984375 22.0
  177.0707 45646.8984375 25.0
  178.0651 68203.1015625 37.0
  178.0775 173472.0 96.0
  179.0729 208848.0 115.0
  180.0807 378074.0 209.0
  189.0704 29293.19921875 16.0
  190.0648 79456.796875 44.0
  191.0729 691713.0 383.0
  192.0807 1802860.0 999.0
  193.0885 1204210.0 667.0
  194.0963 412522.0 228.0
  204.0807 87659.5 48.0
  206.0961 99043.3984375 54.0
//