MassBank Record: HB002779

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Desipramine; LC-ESI-QFT; MS2; CE: CE75; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: HB002779
RECORD_TITLE: Desipramine; LC-ESI-QFT; MS2; CE: CE75; R=17500; [M+H]+
DATE: 2019.09.23
AUTHORS: Kondic T, Singh R, Elapavalore A, Krier J, Mohammed Taha H, Narayanan M, Schymanski E
LICENSE: CC0
COPYRIGHT: Copyright (c) by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
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 standard compound
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
COMMENT: INTERNAL_ID 2

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=C(CCC3=C1C=CC=C3)C=CC=C2
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 50-47-5
CH$LINK: CHEBI 47781
CH$LINK: CHEMSPIDER 2888
CH$LINK: INCHIKEY HCYAFALTSJYZDH-UHFFFAOYSA-N
CH$LINK: KEGG D07791
CH$LINK: PUBCHEM CID:2995

AC$INSTRUMENT: Q Exactive Thermo Fisher Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE: MS2
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY CE75
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity UPLC BEH C18 1.7 um, 2.1 x 150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 2 min, 0/100 at 15 min, 0/100 at 20 min, 90/10 at 21 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.371 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 223.0628
MS$FOCUSED_ION: PRECURSOR_M/Z 267.1856
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.11.3.1

PK$SPLASH: splash10-05mo-5900000000-2b57295317e97559ac99
PK$ANNOTATION: 51.0234 C4H3+ 1 51.0229 9.69
  56.05 C3H6N+ 1 56.0495 9.22
  57.0577 C3H7N+ 1 57.0573 7.77
  63.0233 C5H3+ 1 63.0229 6.54
  65.0389 C5H5+ 1 65.0386 5.45
  70.0657 C4H8N+ 1 70.0651 8.83
  72.0808 C4H10N+ 1 72.0808 0.67
  79.0542 C6H7+ 1 79.0542 0.27
  89.0383 C7H5+ 1 89.0386 -3.02
  90.0463 C7H6+ 1 90.0464 -1.49
  91.0539 C7H7+ 1 91.0542 -3.74
  103.0544 C8H7+ 1 103.0542 2.11
  115.0544 C9H7+ 1 115.0542 1.4
  117.0581 C8H7N+ 1 117.0573 6.87
  118.0654 C8H8N+ 1 118.0651 1.92
  128.0491 C9H6N+ 1 128.0495 -2.66
  130.0647 C9H8N+ 1 130.0651 -3.26
  139.0545 C11H7+ 1 139.0542 2.25
  140.0513 C10H6N+ 1 140.0495 12.96
  140.0623 C11H8+ 1 140.0621 1.75
  152.0624 C12H8+ 1 152.0621 2.14
  153.0695 C12H9+ 1 153.0699 -2.27
  165.0692 C13H9+ 1 165.0699 -4.01
  166.0657 C12H8N+ 1 166.0651 3.54
  166.0783 C13H10+ 1 166.0777 3.67
  167.0729 C12H9N+ 1 167.073 -0.18
  176.0616 C14H8+ 1 176.0621 -2.8
  178.0634 C13H8N+ 1 178.0651 -9.91
  178.0784 C14H10+ 1 178.0777 3.76
  179.0727 C13H9N+ 1 179.073 -1.3
  180.0799 C13H10N+ 1 180.0808 -5.07
  190.0656 C14H8N+ 1 190.0651 2.63
  191.0739 C14H9N+ 1 191.073 4.76
  192.0799 C14H10N+ 1 192.0808 -4.52
  193.0889 C14H11N+ 1 193.0886 1.44
  194.0955 C14H12N+ 1 194.0964 -4.8
  204.0818 C15H10N+ 1 204.0808 5.1
  206.0971 C15H12N+ 1 206.0964 3.46
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  51.0234 6332.5 43.0
  56.05 108326.0 751.0
  57.0577 144074.0 999.0
  63.0233 6561.60009765625 45.0
  65.0389 26916.80078125 186.0
  70.0657 5949.5 41.0
  72.0808 78975.203125 547.0
  79.0542 3988.89990234375 27.0
  89.0383 60058.6015625 416.0
  90.0463 16590.69921875 115.0
  91.0539 47231.80078125 327.0
  103.0544 6138.10009765625 42.0
  115.0544 19213.400390625 133.0
  117.0581 12504.099609375 86.0
  118.0654 4562.2998046875 31.0
  128.0491 13722.5 95.0
  130.0647 4808.5 33.0
  139.0545 24834.099609375 172.0
  140.0513 5493.7001953125 38.0
  140.0623 6948.7998046875 48.0
  152.0624 34502.0 239.0
  153.0695 3223.5 22.0
  165.0692 137608.0 954.0
  166.0657 26712.69921875 185.0
  166.0783 4937.10009765625 34.0
  167.0729 61546.3984375 426.0
  176.0616 8198.2998046875 56.0
  178.0634 14332.599609375 99.0
  178.0784 15901.2001953125 110.0
  179.0727 25670.69921875 177.0
  180.0799 26697.30078125 185.0
  190.0656 22911.900390625 158.0
  191.0739 137404.0 952.0
  192.0799 132688.0 920.0
  193.0889 49065.80078125 340.0
  194.0955 17348.599609375 120.0
  204.0818 18036.599609375 125.0
  206.0971 7321.2001953125 50.0
//