ACCESSION: MSBNK-HBM4EU-HB000558
RECORD_TITLE: Desipramine; LC-ESI-ITFT; MS2; CE: 175%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 175% (nominal)
AC$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$SPLASH: splash10-00kf-1900000000-468a226106e35716b8ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.057 C3H7N+ 1 57.0573 -4.57
  65.0384 C5H5+ 1 65.0386 -3.02
  72.0806 C4H10N+ 1 72.0808 -2.36
  77.0384 C6H5+ 1 77.0386 -2.22
  89.0385 C7H5+ 1 89.0386 -0.64
  90.0465 C7H6+ 1 90.0464 0.73
  91.0542 C7H7+ 1 91.0542 -0.61
  103.0541 C8H7+ 1 103.0542 -1.54
  105.0447 C6H5N2+ 1 105.0447 -0.56
  115.0542 C9H7+ 1 115.0542 -0.26
  117.0574 C8H7N+ 1 117.0573 1.03
  128.0494 C9H6N+ 1 128.0495 -0.23
  129.0447 C8H5N2+ 1 129.0447 -0.32
  139.0543 C11H7+ 1 139.0542 0.33
  140.0498 C10H6N+ 1 140.0495 2.1
  151.0544 C12H7+ 1 151.0542 1.09
  152.0621 C12H8+ 1 152.0621 0.18
  153.0573 C11H7N+ 1 153.0573 0.11
  163.0541 C13H7+ 1 163.0542 -0.89
  164.0621 C13H8+ 1 164.0621 0.42
  165.0699 C13H9+ 1 165.0699 0.05
  166.0651 C12H8N+ 1 166.0651 -0.02
  167.0729 C12H9N+ 1 167.073 -0.38
  169.0649 C12H9O+ 1 169.0648 0.83
  177.0576 C13H7N+ 1 177.0573 1.72
  178.065 C13H8N+ 1 178.0651 -0.51
  178.0778 C14H10+ 1 178.0777 0.58
  179.0728 C13H9N+ 1 179.073 -0.76
  180.0807 C13H10N+ 1 180.0808 -0.24
  190.0652 C14H8N+ 1 190.0651 0.39
  191.0729 C14H9N+ 1 191.073 -0.08
  192.0808 C14H10N+ 1 192.0808 -0.05
  193.0885 C14H11N+ 1 193.0886 -0.75
  204.0809 C15H10N+ 1 204.0808 0.74
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  57.057 293110.9 288
  65.0384 103549.2 101
  72.0806 130385.6 128
  77.0384 42125.3 41
  89.0385 275569.3 271
  90.0465 100272.4 98
  91.0542 211240.9 208
  103.0541 27612.4 27
  105.0447 96769.7 95
  115.0542 157428 155
  117.0574 74443.9 73
  128.0494 98337.6 96
  129.0447 41432.9 40
  139.0543 223017.8 219
  140.0498 89538.3 88
  151.0544 49899.5 49
  152.0621 293914.3 289
  153.0573 39336.5 38
  163.0541 61127.9 60
  164.0621 194632.7 191
  165.0699 834685.3 821
  166.0651 265722.7 261
  167.0729 226096.2 222
  169.0649 48598.7 47
  177.0576 79167.7 77
  178.065 163602.9 161
  178.0778 70779.8 69
  179.0728 160526 158
  180.0807 79007.7 77
  190.0652 289985.2 285
  191.0729 1014425.8 999
  192.0808 479462.3 472
  193.0885 152348.7 150
  204.0809 109042.7 107
//