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$EXACT_MASS: 266.17829999999997880877344869077205657958984375
CH$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 7
  72.0806 6654811.5 999
  91.0542 345948.1 51
  103.054 61277.5 9
  105.0695 30247.2 4
  115.0541 48749.4 7
  117.0571 44591.1 6
  118.065 138209 20
  130.065 83457.7 12
  152.0616 48739.5 7
  165.0698 223528.9 33
  166.0778 131796.2 19
  167.0728 255678 38
  167.085 40972.1 6
  178.0775 88713.8 13
  180.0808 562510.4 84
  181.0883 40641.7 6
  191.0726 54143.9 8
  192.0808 940461.1 141
  193.0886 4769418 715
  194.0964 1047525.7 157
  206.0966 196315.2 29
  207.1047 104808.3 15
  208.112 373290.7 56
  220.1119 167889.8 25
//