MassBank Record: HB000533

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Desipramine; LC-ESI-ITFT; MS2; CE: 110%; R=15000; [M+H]+

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

ACCESSION: HB000533
RECORD_TITLE: Desipramine; LC-ESI-ITFT; MS2; CE: 110%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110% (nominal)
AC$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 8.462 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 267.1854
MS$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$SPLASH: splash10-006x-6900000000-3d89f7349021ca37bade
PK$ANNOTATION: 57.0571 C3H7N+ 1 57.0573 -4.36
  70.065 C4H8N+ 1 70.0651 -2.37
  72.0807 C4H10N+ 1 72.0808 -1.63
  89.0384 C7H5+ 1 89.0386 -1.43
  90.0465 C7H6+ 1 90.0464 1.04
  91.0543 C7H7+ 1 91.0542 0.26
  103.0539 C8H7+ 1 103.0542 -3.45
  106.065 C7H8N+ 1 106.0651 -0.79
  115.0546 C9H7+ 1 115.0542 3.33
  117.0572 C8H7N+ 1 117.0573 -1.16
  118.0652 C8H8N+ 1 118.0651 0.29
  130.0652 C9H8N+ 1 130.0651 0.69
  143.0734 C10H9N+ 1 143.073 3.36
  152.0619 C12H8+ 1 152.0621 -1.12
  165.0698 C13H9+ 1 165.0699 -0.53
  166.0777 C13H10+ 1 166.0777 0.12
  167.0729 C12H9N+ 1 167.073 -0.58
  178.0778 C14H10+ 1 178.0777 0.3
  179.0734 C13H9N+ 1 179.073 2.47
  180.0808 C13H10N+ 1 180.0808 0.02
  191.0726 C14H9N+ 1 191.073 -1.65
  192.0808 C14H10N+ 1 192.0808 0.2
  193.0886 C14H11N+ 1 193.0886 0.14
  194.0964 C14H12N+ 1 194.0964 -0.24
  206.0962 C15H12N+ 1 206.0964 -0.89
  207.1044 C15H13N+ 1 207.1043 0.53
  208.1123 C15H14N+ 1 208.1121 0.91
  220.1121 C16H14N+ 1 220.1121 0.28
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  57.0571 604792.6 117
  70.065 66290.4 12
  72.0807 5161449 999
  89.0384 28139.3 5
  90.0465 53929.2 10
  91.0543 288544.5 55
  103.0539 39457.9 7
  106.065 43518.7 8
  115.0546 45410.3 8
  117.0572 81399.3 15
  118.0652 124845.9 24
  130.0652 47909.6 9
  143.0734 37361.2 7
  152.0619 58048.1 11
  165.0698 316029.6 61
  166.0777 115755.5 22
  167.0729 312219.4 60
  178.0778 118100.2 22
  179.0734 55151 10
  180.0808 578376.9 111
  191.0726 67842.5 13
  192.0808 1159227.1 224
  193.0886 4109693.2 795
  194.0964 914270.1 176
  206.0962 205967 39
  207.1044 84309.7 16
  208.1123 220710.2 42
  220.1121 120814.4 23
//