MassBank Record: HB000540

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Desipramine; LC-ESI-ITFT; MS2; CE: 125%; R=15000; [M+H]+

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

ACCESSION: HB000540
RECORD_TITLE: Desipramine; LC-ESI-ITFT; MS2; CE: 125%; 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: CHEMSPIDER 2888
CH$LINK: INCHIKEY HCYAFALTSJYZDH-UHFFFAOYSA-N
CH$LINK: KEGG D07791
CH$LINK: PUBCHEM CID:2995

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$MASS_SPECTROMETRY: COLLISION_ENERGY 125% (nominal)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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 8.449 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 267.1856
MS$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 2.9.1

PK$SPLASH: splash10-0006-3900000000-3484589589749973cff1
PK$ANNOTATION: 56.0492 C3H6N+ 1 56.0495 -4.91
  72.0807 C4H10N+ 1 72.0808 -1.39
  90.0465 C7H6+ 1 90.0464 0.81
  91.0543 C7H7+ 1 91.0542 0.6
  103.0544 C8H7+ 1 103.0542 1.7
  106.0648 C7H8N+ 1 106.0651 -2.97
  115.0541 C9H7+ 1 115.0542 -1.37
  117.0571 C8H7N+ 1 117.0573 -1.93
  118.065 C8H8N+ 1 118.0651 -0.68
  130.0652 C9H8N+ 1 130.0651 0.8
  152.0621 C12H8+ 1 152.0621 0.02
  165.0699 C13H9+ 1 165.0699 0.22
  166.0778 C13H10+ 1 166.0777 0.41
  167.0731 C12H9N+ 1 167.073 0.61
  178.0653 C13H8N+ 1 178.0651 1.12
  178.0777 C14H10+ 1 178.0777 0.24
  179.073 C13H9N+ 1 179.073 0.36
  180.0808 C13H10N+ 1 180.0808 0.12
  181.0884 C13H11N+ 1 181.0886 -1.3
  191.0731 C14H9N+ 1 191.073 0.96
  192.0809 C14H10N+ 1 192.0808 0.41
  193.0887 C14H11N+ 1 193.0886 0.35
  194.0965 C14H12N+ 1 194.0964 0.2
  204.0811 C15H10N+ 1 204.0808 1.82
  206.0967 C15H12N+ 1 206.0964 1.54
  207.1039 C15H13N+ 1 207.1043 -1.48
  208.1114 C15H14N+ 1 208.1121 -3.15
  220.1116 C16H14N+ 1 220.1121 -2.1
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  56.0492 108421.0 46.0
  72.0807 2312370.0 999.0
  90.0465 108707.0 46.0
  91.0543 299004.0 129.0
  103.0544 56666.19921875 24.0
  106.0648 27959.80078125 12.0
  115.0541 78492.796875 33.0
  117.0571 49741.69921875 21.0
  118.065 78155.296875 33.0
  130.0652 70444.6015625 30.0
  152.0621 88073.796875 38.0
  165.0699 597109.0 257.0
  166.0778 122648.0 52.0
  167.0731 518279.0 223.0
  178.0653 42751.69921875 18.0
  178.0777 137044.0 59.0
  179.073 133441.0 57.0
  180.0808 477401.0 206.0
  181.0884 30902.0 13.0
  191.0731 301199.0 130.0
  192.0809 1666850.0 720.0
  193.0887 2106200.0 909.0
  194.0965 634088.0 273.0
  204.0811 63105.80078125 27.0
  206.0967 147378.0 63.0
  207.1039 37761.1015625 16.0
  208.1114 29702.0 12.0
  220.1116 37752.69921875 16.0
//