ACCESSION: MSBNK-HBM4EU-HB000548
RECORD_TITLE: Desipramine; LC-ESI-ITFT; MS2; CE: 145%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 145% (nominal)
AC$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$SPLASH: splash10-0006-3900000000-29bb41e6293b0dcb4a38
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0493 C3H6N+ 1 56.0495 -3.95
  57.0571 C3H7N+ 1 57.0573 -4.06
  65.0385 C5H5+ 1 65.0386 -1.51
  72.0807 C4H10N+ 1 72.0808 -1.58
  77.0384 C6H5+ 1 77.0386 -2.15
  89.0385 C7H5+ 1 89.0386 -0.61
  90.0464 C7H6+ 1 90.0464 -0.27
  91.0542 C7H7+ 1 91.0542 -0.02
  105.0449 C6H5N2+ 1 105.0447 1.27
  115.0541 C9H7+ 1 115.0542 -0.75
  116.0492 C8H6N+ 1 116.0495 -2.29
  117.0571 C8H7N+ 1 117.0573 -1.8
  118.0654 C8H8N+ 1 118.0651 2.44
  128.0494 C9H6N+ 1 128.0495 -0.3
  139.0547 C11H7+ 1 139.0542 3.15
  140.0622 C11H8+ 1 140.0621 1.16
  152.0621 C12H8+ 1 152.0621 0.41
  164.0616 C13H8+ 1 164.0621 -2.71
  165.0699 C13H9+ 1 165.0699 -0.1
  166.0651 C12H8N+ 1 166.0651 -0.35
  166.0777 C13H10+ 1 166.0777 0.09
  167.0729 C12H9N+ 1 167.073 -0.53
  177.0567 C13H7N+ 1 177.0573 -3.14
  178.0652 C13H8N+ 1 178.0651 0.22
  178.0776 C14H10+ 1 178.0777 -0.48
  179.0729 C13H9N+ 1 179.073 -0.2
  180.0807 C13H10N+ 1 180.0808 -0.28
  190.065 C14H8N+ 1 190.0651 -0.87
  191.073 C14H9N+ 1 191.073 0.1
  192.0808 C14H10N+ 1 192.0808 -0.13
  193.0885 C14H11N+ 1 193.0886 -0.44
  194.0963 C14H12N+ 1 194.0964 -0.51
  204.0811 C15H10N+ 1 204.0808 1.57
  206.0961 C15H12N+ 1 206.0964 -1.45
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  56.0493 109898.2 84
  57.0571 587772.7 453
  65.0385 63326.6 48
  72.0807 885324 682
  77.0384 51740.7 39
  89.0385 170506.8 131
  90.0464 167703.9 129
  91.0542 261598.6 201
  105.0449 68807.1 53
  115.0541 110218.1 84
  116.0492 28716.9 22
  117.0571 75516.9 58
  118.0654 36300.7 27
  128.0494 64013.3 49
  139.0547 49509.6 38
  140.0622 43058.3 33
  152.0621 180290.6 138
  164.0616 35031.5 27
  165.0699 885080.1 682
  166.0651 136801.3 105
  166.0777 80864 62
  167.0729 468755.1 361
  177.0567 35658.8 27
  178.0652 71908.3 55
  178.0776 147819.5 113
  179.0729 238101.8 183
  180.0807 314715.7 242
  190.065 106551.9 82
  191.073 770821.2 594
  192.0808 1295984.8 999
  193.0885 862965 665
  194.0963 264525.4 203
  204.0811 80492.7 62
  206.0961 56849.7 43
//