ACCESSION: MSBNK-HBM4EU-HB000538
RECORD_TITLE: Desipramine; LC-ESI-ITFT; MS2; CE: 115%; 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 115% (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$CHROMATOGRAPHY: RETENTION_TIME 8.449 min
AC$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$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1
PK$SPLASH: splash10-006x-5900000000-cabfebdd26b5ff39166e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0492 C3H6N+ 1 56.0495 -4.7
70.0649 C4H8N+ 1 70.0651 -3.48
72.0806 C4H10N+ 1 72.0808 -2.13
90.0463 C7H6+ 1 90.0464 -1.48
91.0542 C7H7+ 1 91.0542 -0.4
103.0538 C8H7+ 1 103.0542 -4.15
105.0695 C8H9+ 1 105.0699 -3.62
106.0649 C7H8N+ 1 106.0651 -1.89
115.054 C9H7+ 1 115.0542 -1.64
117.0573 C8H7N+ 1 117.0573 -0.04
118.0652 C8H8N+ 1 118.0651 0.87
130.0652 C9H8N+ 1 130.0651 0.33
152.0619 C12H8+ 1 152.0621 -0.68
165.0698 C13H9+ 1 165.0699 -0.7
166.0777 C13H10+ 1 166.0777 -0.14
167.0729 C12H9N+ 1 167.073 -0.39
178.0652 C13H8N+ 1 178.0651 0.6
178.0777 C14H10+ 1 178.0777 -0.01
179.0733 C13H9N+ 1 179.073 1.81
180.0808 C13H10N+ 1 180.0808 0.2
191.073 C14H9N+ 1 191.073 0.48
192.0808 C14H10N+ 1 192.0808 0.02
193.0886 C14H11N+ 1 193.0886 -0.21
194.0963 C14H12N+ 1 194.0964 -0.43
204.0804 C15H10N+ 1 204.0808 -1.62
206.096 C15H12N+ 1 206.0964 -2.24
207.1038 C15H13N+ 1 207.1043 -2.14
208.1119 C15H14N+ 1 208.1121 -0.73
220.1119 C16H14N+ 1 220.1121 -0.72
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
56.0492 85907.1 20
70.0649 49251.4 11
72.0806 4179702.8 999
90.0463 100018.1 23
91.0542 312586.4 74
103.0538 55917.7 13
105.0695 34726.7 8
106.0649 50351 12
115.054 71432.8 17
117.0573 58248.3 13
118.0652 95305.9 22
130.0652 70954.2 16
152.0619 62921.2 15
165.0698 372562.3 89
166.0777 142553.3 34
167.0729 412420.5 98
178.0652 52353.4 12
178.0777 114070.2 27
179.0733 51742.3 12
180.0808 563749.1 134
191.073 153458.7 36
192.0808 1476026.9 352
193.0886 3448733 824
194.0963 927409.6 221
204.0804 49564.1 11
206.096 178266.2 42
207.1038 103197.5 24
208.1119 152529 36
220.1119 87777.4 20
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