MassBank Record: HB002778

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Desipramine; LC-ESI-QFT; MS2; CE: CE60; R=17500; [M+H]+

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

ACCESSION: HB002778
RECORD_TITLE: Desipramine; LC-ESI-QFT; MS2; CE: CE60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY CE60
AC$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$SPLASH: splash10-0596-7900000000-f461598f58c5831fff1b
PK$ANNOTATION: 56.0498 C3H6N+ 1 56.0495 5.76
  57.0575 C3H7N+ 1 57.0573 4.34
  65.0387 C5H5+ 1 65.0386 2.4
  70.0652 C4H8N+ 1 70.0651 0.87
  72.0811 C4H10N+ 1 72.0808 4.34
  79.0542 C6H7+ 1 79.0542 0.25
  89.0386 C7H5+ 1 89.0386 0.77
  90.0467 C7H6+ 1 90.0464 3.28
  91.0543 C7H7+ 1 91.0542 0.8
  103.0544 C8H7+ 1 103.0542 2.09
  115.0538 C9H7+ 1 115.0542 -3.92
  117.0569 C8H7N+ 1 117.0573 -3.41
  118.0653 C8H8N+ 1 118.0651 1.9
  128.0495 C9H6N+ 1 128.0495 0.21
  130.0647 C9H8N+ 1 130.0651 -3.28
  140.0623 C11H8+ 1 140.0621 1.73
  152.0612 C12H8+ 1 152.0621 -5.71
  153.0695 C12H9+ 1 153.0699 -2.29
  165.0698 C13H9+ 1 165.0699 -0.34
  166.0661 C12H8N+ 1 166.0651 6.03
  166.0783 C13H10+ 1 166.0777 3.65
  167.0737 C12H9N+ 1 167.073 4.36
  178.0641 C13H8N+ 1 178.0651 -5.98
  178.0775 C14H10+ 1 178.0777 -0.96
  179.0736 C13H9N+ 1 179.073 3.65
  180.0802 C13H10N+ 1 180.0808 -3.27
  190.0639 C14H8N+ 1 190.0651 -6.7
  191.0718 C14H9N+ 1 191.073 -5.91
  192.0806 C14H10N+ 1 192.0808 -1.16
  193.0873 C14H11N+ 1 193.0886 -6.81
  194.0965 C14H12N+ 1 194.0964 0.23
  204.08 C15H10N+ 1 204.0808 -3.61
  206.098 C15H12N+ 1 206.0964 7.66
  207.1056 C15H13N+ 1 207.1043 6.55
  208.1101 C15H14N+ 1 208.1121 -9.47
  220.111 C16H14N+ 1 220.1121 -4.9
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  56.0498 87575.796875 271.0
  57.0575 194712.0 603.0
  65.0387 16516.0 51.0
  70.0652 11056.900390625 34.0
  72.0811 322319.0 999.0
  79.0542 3531.300048828125 10.0
  89.0386 18352.69921875 56.0
  90.0467 14622.7001953125 45.0
  91.0543 46078.80078125 142.0
  103.0544 4379.5 13.0
  115.0538 11434.400390625 35.0
  117.0569 10139.0 31.0
  118.0653 12723.0 39.0
  128.0495 4573.60009765625 14.0
  130.0647 3989.199951171875 12.0
  140.0623 4989.10009765625 15.0
  152.0612 15244.0 47.0
  153.0695 3963.300048828125 12.0
  165.0698 83007.5 257.0
  166.0661 8658.0 26.0
  166.0783 13277.5 41.0
  167.0737 68614.6015625 212.0
  178.0641 5627.5 17.0
  178.0775 18792.400390625 58.0
  179.0736 14687.599609375 45.0
  180.0802 58775.80078125 182.0
  190.0639 4313.2001953125 13.0
  191.0718 52009.1015625 161.0
  192.0806 214930.0 666.0
  193.0873 230582.0 714.0
  194.0965 63875.0 197.0
  204.08 11248.900390625 34.0
  206.098 13691.099609375 42.0
  207.1056 3763.699951171875 11.0
  208.1101 4252.7001953125 13.0
  220.111 9008.400390625 27.0
//