ACCESSION: MSBNK-HBM4EU-HB000550
RECORD_TITLE: Desipramine; LC-ESI-ITFT; MS2; CE: 155%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 155% (nominal)
AC$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 8.463 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: 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$SPLASH: splash10-00kf-2900000000-c7537e89efb9ae945582
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0493 C3H6N+ 1 56.0495 -3.95
  57.0571 C3H7N+ 1 57.0573 -3.59
  65.0385 C5H5+ 1 65.0386 -1.74
  72.0807 C4H10N+ 1 72.0808 -1.16
  77.0387 C6H5+ 1 77.0386 1.22
  89.0386 C7H5+ 1 89.0386 0.08
  90.0465 C7H6+ 1 90.0464 0.66
  91.0542 C7H7+ 1 91.0542 0.23
  105.0447 C6H5N2+ 1 105.0447 -0.19
  115.0543 C9H7+ 1 115.0542 0.51
  116.0493 C8H6N+ 1 116.0495 -1.76
  117.0572 C8H7N+ 1 117.0573 -1.08
  118.0651 C8H8N+ 1 118.0651 -0.34
  128.0495 C9H6N+ 1 128.0495 0.06
  139.0543 C11H7+ 1 139.0542 0.41
  140.0622 C11H8+ 1 140.0621 1.37
  152.0619 C12H8+ 1 152.0621 -0.8
  164.0619 C13H8+ 1 164.0621 -1.03
  165.0699 C13H9+ 1 165.0699 0.27
  166.065 C12H8N+ 1 166.0651 -0.53
  166.0776 C13H10+ 1 166.0777 -0.83
  167.0729 C12H9N+ 1 167.073 -0.34
  177.0574 C13H7N+ 1 177.0573 0.82
  178.0653 C13H8N+ 1 178.0651 0.82
  178.0778 C14H10+ 1 178.0777 0.81
  179.073 C13H9N+ 1 179.073 0.23
  180.0811 C13H10N+ 1 180.0808 1.67
  190.0651 C14H8N+ 1 190.0651 -0.15
  191.073 C14H9N+ 1 191.073 0.26
  192.0808 C14H10N+ 1 192.0808 0.03
  193.0886 C14H11N+ 1 193.0886 -0.04
  194.0962 C14H12N+ 1 194.0964 -1.06
  204.0809 C15H10N+ 1 204.0808 0.6
  206.0972 C15H12N+ 1 206.0964 3.66
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  56.0493 84415.7 101
  57.0571 373415.9 448
  65.0385 58217.4 69
  72.0807 377649.5 453
  77.0387 49007.6 58
  89.0386 162899 195
  90.0465 118444.2 142
  91.0542 200784.9 240
  105.0447 56609.2 67
  115.0543 108736.6 130
  116.0493 21829.2 26
  117.0572 70609.5 84
  118.0651 24410.9 29
  128.0495 57866.8 69
  139.0543 62941.1 75
  140.0622 32332.4 38
  152.0619 163542.3 196
  164.0619 49376.2 59
  165.0699 774464 929
  166.065 132623 159
  166.0776 36461.1 43
  167.0729 335812 402
  177.0574 39434.5 47
  178.0653 101185.2 121
  178.0778 109922.3 131
  179.073 191413.5 229
  180.0811 163409.7 196
  190.0651 139037.4 166
  191.073 732902.7 879
  192.0808 832597.9 999
  193.0886 383902 460
  194.0962 97587.8 117
  204.0809 87456.2 104
  206.0972 32596.3 39
//