ACCESSION: MSBNK-HBM4EU-HB000553
RECORD_TITLE: Desipramine; LC-ESI-ITFT; MS2; CE: 170%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 170% (nominal)
AC$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 8.452 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$SPLASH: splash10-00kf-1900000000-e1ea54bda7c04af87794
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0384 C5H5+ 1 65.0386 -2.78
  72.0806 C4H10N+ 1 72.0808 -1.75
  77.0384 C6H5+ 1 77.0386 -1.65
  89.0386 C7H5+ 1 89.0386 -0.1
  90.0463 C7H6+ 1 90.0464 -1.62
  91.0543 C7H7+ 1 91.0542 0.42
  105.0447 C6H5N2+ 1 105.0447 0.07
  115.0543 C9H7+ 1 115.0542 0.27
  116.0499 C8H6N+ 1 116.0495 3.46
  117.0571 C8H7N+ 1 117.0573 -1.5
  128.0494 C9H6N+ 1 128.0495 -0.27
  139.0543 C11H7+ 1 139.0542 0.17
  140.0495 C10H6N+ 1 140.0495 0.41
  151.0539 C12H7+ 1 151.0542 -2.23
  152.0619 C12H8+ 1 152.0621 -0.91
  153.0572 C11H7N+ 1 153.0573 -0.88
  163.0539 C13H7+ 1 163.0542 -2.2
  164.062 C13H8+ 1 164.0621 -0.13
  165.0699 C13H9+ 1 165.0699 0.16
  166.0652 C12H8N+ 1 166.0651 0.46
  167.0728 C12H9N+ 1 167.073 -0.72
  176.0621 C14H8+ 1 176.0621 0.16
  177.0576 C13H7N+ 1 177.0573 1.65
  178.0652 C13H8N+ 1 178.0651 0.54
  178.0776 C14H10+ 1 178.0777 -0.76
  179.0729 C13H9N+ 1 179.073 -0.31
  180.0809 C13H10N+ 1 180.0808 0.81
  190.0651 C14H8N+ 1 190.0651 0.02
  191.073 C14H9N+ 1 191.073 0.11
  192.0808 C14H10N+ 1 192.0808 0.2
  193.0887 C14H11N+ 1 193.0886 0.53
  194.0959 C14H12N+ 1 194.0964 -2.61
  204.0807 C15H10N+ 1 204.0808 -0.55
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  65.0384 99267.2 90
  72.0806 176520.4 160
  77.0384 70441.6 64
  89.0386 278852.4 253
  90.0463 132320.4 120
  91.0543 233978.9 212
  105.0447 101097.6 91
  115.0543 123450.5 112
  116.0499 43324.9 39
  117.0571 39728.5 36
  128.0494 86798 78
  139.0543 145727 132
  140.0495 78846.6 71
  151.0539 40211.6 36
  152.0619 281817.3 256
  153.0572 40636.3 36
  163.0539 40454.2 36
  164.062 128193.4 116
  165.0699 1011754.3 919
  166.0652 245263.3 222
  167.0728 296903.3 269
  176.0621 53566.5 48
  177.0576 89402.2 81
  178.0652 187813.6 170
  178.0776 112548.6 102
  179.0729 221544.6 201
  180.0809 113508.1 103
  190.0651 253139.4 230
  191.073 1099294.1 999
  192.0808 707296.1 642
  193.0887 184695.8 167
  194.0959 54489.9 49
  204.0807 103637.6 94
//