ACCESSION: MSBNK-HBM4EU-HB002778
RECORD_TITLE: Desipramine; LC-ESI-QFT; MS2; CE: CE60; R=17500; [M+H]+
DATE: 2019.09.23
AUTHORS: Kondic T, Singh R, Elapavalore A, Krier J, Mohammed Taha H, Narayanan M, Schymanski E
LICENSE: CC0
COPYRIGHT: Copyright (c) by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
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 standard compound
COMMENT: INTERNAL_ID 2
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=C(CCC3=C1C=CC=C3)C=CC=C2
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
50-47-5
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: Q Exactive Thermo Fisher Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 CE60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity UPLC BEH C18 1.7 um, 2.1 x 150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 2 min, 0/100 at 15 min, 0/100 at 20 min, 90/10 at 21 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.371 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 223.0628
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$DATA_PROCESSING: WHOLE RMassBank 2.11.3.1
PK$SPLASH: splash10-0596-7900000000-f461598f58c5831fff1b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0498 C3H6N+ 1 56.0495 5.76
57.0575 C3H7N+ 1 57.0573 4.34
65.0387 C5H5+ 1 65.0386 2.4
70.0652 C4H8N+ 1 70.0651 0.87
72.0811 C4H10N+ 1 72.0808 4.34
79.0542 C6H7+ 1 79.0542 0.25
89.0386 C7H5+ 1 89.0386 0.77
90.0467 C7H6+ 1 90.0464 3.28
91.0543 C7H7+ 1 91.0542 0.8
103.0544 C8H7+ 1 103.0542 2.09
115.0538 C9H7+ 1 115.0542 -3.92
117.0569 C8H7N+ 1 117.0573 -3.41
118.0653 C8H8N+ 1 118.0651 1.9
128.0495 C9H6N+ 1 128.0495 0.21
130.0647 C9H8N+ 1 130.0651 -3.28
140.0623 C11H8+ 1 140.0621 1.73
152.0612 C12H8+ 1 152.0621 -5.71
153.0695 C12H9+ 1 153.0699 -2.29
165.0698 C13H9+ 1 165.0699 -0.34
166.0661 C12H8N+ 1 166.0651 6.03
166.0783 C13H10+ 1 166.0777 3.65
167.0737 C12H9N+ 1 167.073 4.36
178.0641 C13H8N+ 1 178.0651 -5.98
178.0775 C14H10+ 1 178.0777 -0.96
179.0736 C13H9N+ 1 179.073 3.65
180.0802 C13H10N+ 1 180.0808 -3.27
190.0639 C14H8N+ 1 190.0651 -6.7
191.0718 C14H9N+ 1 191.073 -5.91
192.0806 C14H10N+ 1 192.0808 -1.16
193.0873 C14H11N+ 1 193.0886 -6.81
194.0965 C14H12N+ 1 194.0964 0.23
204.08 C15H10N+ 1 204.0808 -3.61
206.098 C15H12N+ 1 206.0964 7.66
207.1056 C15H13N+ 1 207.1043 6.55
208.1101 C15H14N+ 1 208.1121 -9.47
220.111 C16H14N+ 1 220.1121 -4.9
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
56.0498 87575.8 271
57.0575 194711.8 603
65.0387 16516 51
70.0652 11056.9 34
72.0811 322318.8 999
79.0542 3531.3 10
89.0386 18352.7 56
90.0467 14622.7 45
91.0543 46078.8 142
103.0544 4379.5 13
115.0538 11434.4 35
117.0569 10139 31
118.0653 12723 39
128.0495 4573.6 14
130.0647 3989.2 12
140.0623 4989.1 15
152.0612 15244 47
153.0695 3963.3 12
165.0698 83007.5 257
166.0661 8658 26
166.0783 13277.5 41
167.0737 68614.6 212
178.0641 5627.5 17
178.0775 18792.4 58
179.0736 14687.6 45
180.0802 58775.8 182
190.0639 4313.2 13
191.0718 52009.1 161
192.0806 214929.5 666
193.0873 230581.8 714
194.0965 63875 197
204.08 11248.9 34
206.098 13691.1 42
207.1056 3763.7 11
208.1101 4252.7 13
220.111 9008.4 27
//
