ACCESSION: MSBNK-HBM4EU-HB000560
RECORD_TITLE: Desipramine; LC-ESI-ITFT; MS2; CE: 185%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 185% (nominal)
AC$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 8.447 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$SPLASH: splash10-00kf-2900000000-c0c28a4397da86b6c436
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.057 C3H7N+ 1 57.0573 -4.43
  65.0383 C5H5+ 1 65.0386 -4.55
  72.0806 C4H10N+ 1 72.0808 -2.78
  77.0385 C6H5+ 1 77.0386 -1.04
  89.0386 C7H5+ 1 89.0386 0.21
  90.0465 C7H6+ 1 90.0464 1.41
  91.0543 C7H7+ 1 91.0542 0.39
  105.0446 C6H5N2+ 1 105.0447 -0.77
  115.0543 C9H7+ 1 115.0542 0.47
  117.0572 C8H7N+ 1 117.0573 -0.92
  139.0542 C11H7+ 1 139.0542 -0.55
  140.0496 C10H6N+ 1 140.0495 0.79
  140.0621 C11H8+ 1 140.0621 0.01
  151.0543 C12H7+ 1 151.0542 0.58
  152.0619 C12H8+ 1 152.0621 -0.72
  163.0546 C13H7+ 1 163.0542 2.2
  164.0622 C13H8+ 1 164.0621 1.17
  165.0699 C13H9+ 1 165.0699 0.15
  166.0652 C12H8N+ 1 166.0651 0.72
  167.073 C12H9N+ 1 167.073 0.53
  169.0651 C12H9O+ 1 169.0648 2.09
  177.0572 C13H7N+ 1 177.0573 -0.52
  178.065 C13H8N+ 1 178.0651 -0.86
  178.0781 C14H10+ 1 178.0777 2.3
  179.0724 C13H9N+ 1 179.073 -2.89
  190.0651 C14H8N+ 1 190.0651 -0.09
  191.073 C14H9N+ 1 191.073 0.08
  192.0808 C14H10N+ 1 192.0808 0.1
  193.0889 C14H11N+ 1 193.0886 1.31
  204.0806 C15H10N+ 1 204.0808 -0.76
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  57.057 155929 225
  65.0383 98031.7 141
  72.0806 55046.9 79
  77.0385 62502.8 90
  89.0386 200753.8 290
  90.0465 73276.7 105
  91.0543 144743.5 209
  105.0446 88679.1 128
  115.0543 146796.4 212
  117.0572 39339.8 56
  139.0542 228475.5 330
  140.0496 82068.7 118
  140.0621 43402 62
  151.0543 61417.3 88
  152.0619 221704.1 320
  163.0546 116553.8 168
  164.0622 169667.4 245
  165.0699 528653.3 764
  166.0652 128797.7 186
  167.073 125852.2 182
  169.0651 43366.5 62
  177.0572 43873.4 63
  178.065 115229.5 166
  178.0781 63331.3 91
  179.0724 74980.8 108
  190.0651 280560.4 405
  191.073 690699.1 999
  192.0808 196438.2 284
  193.0889 56503.2 81
  204.0806 59520 86
//