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MassBank Record: MSBNK-HBM4EU-HB000541

Desipramine; LC-ESI-ITFT; MS2; CE: 130%; R=15000; [M+H]+

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

ACCESSION: MSBNK-HBM4EU-HB000541
RECORD_TITLE: Desipramine; LC-ESI-ITFT; MS2; CE: 130%; 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: KEGG D07791
CH$LINK: PUBCHEM CID:2995
CH$LINK: INCHIKEY HCYAFALTSJYZDH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2888

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$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 130% (nominal)
AC$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: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1

PK$SPLASH: splash10-0006-3900000000-41de4614d1107d0cf7da
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0383 C5H5+ 1 65.0386 -3.85
  70.0649 C4H8N+ 1 70.0651 -2.84
  72.0807 C4H10N+ 1 72.0808 -1.7
  89.0387 C7H5+ 1 89.0386 0.94
  90.0464 C7H6+ 1 90.0464 0.07
  91.0543 C7H7+ 1 91.0542 0.39
  103.054 C8H7+ 1 103.0542 -1.95
  106.0652 C7H8N+ 1 106.0651 1.15
  115.0543 C9H7+ 1 115.0542 0.47
  116.0497 C8H6N+ 1 116.0495 1.88
  117.0571 C8H7N+ 1 117.0573 -1.44
  118.0652 C8H8N+ 1 118.0651 0.59
  130.0654 C9H8N+ 1 130.0651 2.33
  152.062 C12H8+ 1 152.0621 -0.08
  164.0615 C13H8+ 1 164.0621 -3.65
  165.0699 C13H9+ 1 165.0699 0.09
  166.0652 C12H8N+ 1 166.0651 0.67
  166.0781 C13H10+ 1 166.0777 2.12
  167.073 C12H9N+ 1 167.073 0.04
  177.0697 C14H9+ 1 177.0699 -0.93
  178.065 C13H8N+ 1 178.0651 -0.63
  178.0778 C14H10+ 1 178.0777 0.29
  179.0732 C13H9N+ 1 179.073 1.52
  180.0808 C13H10N+ 1 180.0808 0.17
  190.0647 C14H8N+ 1 190.0651 -2.36
  191.0729 C14H9N+ 1 191.073 -0.02
  192.0808 C14H10N+ 1 192.0808 0.07
  193.0886 C14H11N+ 1 193.0886 0.08
  194.0964 C14H12N+ 1 194.0964 0.01
  204.0802 C15H10N+ 1 204.0808 -2.75
  206.0962 C15H12N+ 1 206.0964 -1.15
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  65.0383 33241.8 15
  70.0649 43683.1 20
  72.0807 2120461.5 999
  89.0387 71126.1 33
  90.0464 209852.7 98
  91.0543 376835.9 177
  103.054 67232.2 31
  106.0652 56046.1 26
  115.0543 100115.7 47
  116.0497 55997.9 26
  117.0571 67885.7 31
  118.0652 88944 41
  130.0654 64739.9 30
  152.062 101019.1 47
  164.0615 40148.6 18
  165.0699 708333.8 333
  166.0652 63742.3 30
  166.0781 116641.3 54
  167.073 587276.4 276
  177.0697 39310.1 18
  178.065 39920.8 18
  178.0778 183390.5 86
  179.0732 180596.7 85
  180.0808 509709.4 240
  190.0647 65533.4 30
  191.0729 487899.4 229
  192.0808 1973713.5 929
  193.0886 1934047 911
  194.0964 644998.1 303
  204.0802 69408.9 32
  206.0962 168701 79
//

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