ACCESSION: MSBNK-HBM4EU-HB000525
RECORD_TITLE: Desipramine; LC-ESI-ITFT; MS2; CE: 90%; 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: KEGG
D07791
CH$LINK: PUBCHEM
CID:2995
CH$LINK: INCHIKEY
HCYAFALTSJYZDH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2888
AC$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: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90% (nominal)
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 267.1856
MS$FOCUSED_ION: PRECURSOR_M/Z 267.1856
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1
PK$SPLASH: splash10-00di-9510000000-0911cac0110e4ee1ed50
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
72.0806 C4H10N+ 1 72.0808 -2.5
91.0542 C7H7+ 1 91.0542 0.16
105.0698 C8H9+ 1 105.0699 -0.57
118.065 C8H8N+ 1 118.0651 -1.42
130.0651 C9H8N+ 1 130.0651 -0.46
165.0694 C13H9+ 1 165.0699 -2.83
180.0807 C13H10N+ 1 180.0808 -0.57
192.0808 C14H10N+ 1 192.0808 0.11
193.0886 C14H11N+ 1 193.0886 -0.19
194.0963 C14H12N+ 1 194.0964 -0.49
195.1044 C14H13N+ 1 195.1043 0.78
196.1116 C14H14N+ 1 196.1121 -2.24
206.0966 C15H12N+ 1 206.0964 0.84
207.1044 C15H13N+ 1 207.1043 0.49
208.1119 C15H14N+ 1 208.1121 -0.67
220.1119 C16H14N+ 1 220.1121 -0.59
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
72.0806 8434491 999
91.0542 179707.6 21
105.0698 42847.1 5
118.065 81108 9
130.0651 48944.7 5
165.0694 68700.3 8
180.0807 425472.4 50
192.0808 156330.3 18
193.0886 3689758.5 437
194.0963 546967.1 64
195.1044 126124.4 14
196.1116 72394.1 8
206.0966 111693.9 13
207.1044 80878.8 9
208.1119 1012007.8 119
220.1119 206619.1 24
//