MassBank Record: HB000546

Home Search Record Index Data Privacy Imprint

Desipramine; LC-ESI-ITFT; MS2; CE: 135%; R=15000; [M+H]+

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

ACCESSION: HB000546
RECORD_TITLE: Desipramine; LC-ESI-ITFT; MS2; CE: 135%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 135% (nominal)
AC$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 8.463 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 267.1857
MS$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$SPLASH: splash10-0006-3900000000-8b6f261a6213471aa1c3
PK$ANNOTATION: 56.0492 C3H6N+ 1 56.0495 -4.35
  57.0571 C3H7N+ 1 57.0573 -3.92
  72.0807 C4H10N+ 1 72.0808 -1.26
  89.0386 C7H5+ 1 89.0386 0.42
  90.0465 C7H6+ 1 90.0464 0.75
  91.0543 C7H7+ 1 91.0542 0.82
  105.045 C6H5N2+ 1 105.0447 3.01
  115.0543 C9H7+ 1 115.0542 0.31
  116.0492 C8H6N+ 1 116.0495 -2.55
  117.0573 C8H7N+ 1 117.0573 -0.11
  118.065 C8H8N+ 1 118.0651 -1.05
  128.0499 C9H6N+ 1 128.0495 3.16
  139.0545 C11H7+ 1 139.0542 1.84
  152.0623 C12H8+ 1 152.0621 1.61
  165.07 C13H9+ 1 165.0699 0.55
  166.0651 C12H8N+ 1 166.0651 -0.26
  166.0778 C13H10+ 1 166.0777 0.74
  167.0729 C12H9N+ 1 167.073 -0.43
  178.0652 C13H8N+ 1 178.0651 0.14
  178.0776 C14H10+ 1 178.0777 -0.65
  179.0731 C13H9N+ 1 179.073 0.57
  180.0808 C13H10N+ 1 180.0808 0.06
  190.0656 C14H8N+ 1 190.0651 2.58
  191.073 C14H9N+ 1 191.073 0.1
  192.0808 C14H10N+ 1 192.0808 0.19
  193.0886 C14H11N+ 1 193.0886 0.19
  194.0964 C14H12N+ 1 194.0964 0.04
  204.0808 C15H10N+ 1 204.0808 0.23
  206.0966 C15H12N+ 1 206.0964 0.85
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  56.0492 107940.7 55
  57.0571 738215.7 376
  72.0807 1686240.5 859
  89.0386 102596.7 52
  90.0465 141269.9 72
  91.0543 304635.6 155
  105.045 45483.8 23
  115.0543 81591.5 41
  116.0492 32045.8 16
  117.0573 95514.3 48
  118.065 84189.9 42
  128.0499 37503.9 19
  139.0545 30534.2 15
  152.0623 147207.9 75
  165.07 854565.7 435
  166.0651 96336 49
  166.0778 109691.7 55
  167.0729 622991.6 317
  178.0652 76045.1 38
  178.0776 159129.8 81
  179.0731 159138.5 81
  180.0808 467387.2 238
  190.0656 74257.5 37
  191.073 623336.8 317
  192.0808 1959006.6 999
  193.0886 1484417 756
  194.0964 528827.1 269
  204.0808 118762.2 60
  206.0966 135051.3 68
//