MassBank Record: HB000536

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Desipramine; LC-ESI-ITFT; MS2; CE: 105%; R=15000; [M+H]+

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

ACCESSION: HB000536
RECORD_TITLE: Desipramine; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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$SPLASH: splash10-006x-7900000000-8bab9197ef6e4c189c7f
PK$ANNOTATION: 70.0651 C4H8N+ 1 70.0651 -0.21
  72.0806 C4H10N+ 1 72.0808 -2.13
  91.0542 C7H7+ 1 91.0542 -0.82
  103.054 C8H7+ 1 103.0542 -1.93
  105.0695 C8H9+ 1 105.0699 -4.06
  115.0541 C9H7+ 1 115.0542 -0.84
  117.0571 C8H7N+ 1 117.0573 -1.67
  118.065 C8H8N+ 1 118.0651 -1.19
  130.065 C9H8N+ 1 130.0651 -1.19
  152.0616 C12H8+ 1 152.0621 -2.99
  165.0698 C13H9+ 1 165.0699 -0.24
  166.0778 C13H10+ 1 166.0777 0.5
  167.0728 C12H9N+ 1 167.073 -1.12
  167.085 C13H11+ 1 167.0855 -3.42
  178.0775 C14H10+ 1 178.0777 -1.13
  180.0808 C13H10N+ 1 180.0808 -0.14
  181.0883 C13H11N+ 1 181.0886 -1.64
  191.0726 C14H9N+ 1 191.073 -1.91
  192.0808 C14H10N+ 1 192.0808 0.18
  193.0886 C14H11N+ 1 193.0886 -0.05
  194.0964 C14H12N+ 1 194.0964 -0.19
  206.0966 C15H12N+ 1 206.0964 0.72
  207.1047 C15H13N+ 1 207.1043 2.13
  208.112 C15H14N+ 1 208.1121 -0.14
  220.1119 C16H14N+ 1 220.1121 -0.65
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  70.0651 48743.0 7.0
  72.0806 6654810.0 999.0
  91.0542 345948.0 51.0
  103.054 61277.5 9.0
  105.0695 30247.19921875 4.0
  115.0541 48749.3984375 7.0
  117.0571 44591.1015625 6.0
  118.065 138209.0 20.0
  130.065 83457.703125 12.0
  152.0616 48739.5 7.0
  165.0698 223529.0 33.0
  166.0778 131796.0 19.0
  167.0728 255678.0 38.0
  167.085 40972.1015625 6.0
  178.0775 88713.796875 13.0
  180.0808 562510.0 84.0
  181.0883 40641.69921875 6.0
  191.0726 54143.8984375 8.0
  192.0808 940461.0 141.0
  193.0886 4769420.0 715.0
  194.0964 1047530.0 157.0
  206.0966 196315.0 29.0
  207.1047 104808.0 15.0
  208.112 373291.0 56.0
  220.1119 167890.0 25.0
//