MassBank Record: MSBNK-HBM4EU-HB002649
ACCESSION: MSBNK-HBM4EU-HB002649
RECORD_TITLE: Desipramine; ESI-QTOF; MS2; CE: 50eV; R=15000; [M+H]+
DATE: 2020.02.20
AUTHORS: Herbert Oberacher, Institute of Legal Medicine and Core Facility Metabolomics, Medical University of Innsbruck, Innsbruck, Austria
LICENSE: CC0
COPYRIGHT: Copyright (c) 2020 by Institute of Legal Medicine and Core Facility Metabolomics, Medical University of Innsbruck, Innsbruck, Austria
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-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-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$LINK: COMPTOX
DTXSID6022896
CH$LINK: INCHIKEY
HCYAFALTSJYZDH-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:2995
AC$INSTRUMENT: TripleTOF 5600+SCIEX
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: FLOW_RATE 20 uL/min
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile
MS$FOCUSED_ION: PRECURSOR_M/Z 267.1856
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0006-3910000000-fc5e924257eee1a338d8
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
55.0567 15.6 4
56.052 58 15
57.0597 153.6 39
65.0403 7.4 2
67.0559 22.8 6
69.0715 7.1 2
70.0667 14.2 4
71.0871 8.4 2
72.0826 2102.8 536
77.0399 13.9 4
79.0553 21.2 5
81.071 17 4
83.0866 2.4 1
85.1022 3.1 1
89.0393 7.3 2
90.0472 6.9 2
91.055 62.5 16
93.0704 3.3 1
95.0861 14.7 4
103.0546 16.8 4
104.0497 2.1 1
105.0703 15.9 4
106.0654 11.7 3
107.0858 3.1 1
109.1014 3.1 1
115.0544 28 7
116.0496 9.2 2
117.0574 20.4 5
118.0651 47.5 12
127.0542 3.4 1
128.0494 9.5 2
129.0695 3.1 1
130.0652 45.3 12
131.0728 2.6 1
132.0806 4.7 1
139.0539 15.4 4
140.0494 6.3 2
141.0696 5.1 1
142.065 3.4 1
143.0726 12.2 3
144.0805 18.9 5
145.0883 5 1
152.0617 30.1 8
153.0697 6.4 2
154.0648 3.9 1
156.0804 3.2 1
158.096 10 3
165.0695 180.4 46
166.0771 57.5 15
167.0726 164.3 42
168.0804 6 2
178.0769 59.2 15
180.0803 356.1 91
181.0882 31.4 8
191.0725 123.5 31
192.0803 596.5 152
193.0884 3917.5 999
194.096 458.2 117
195.1038 71.9 18
196.1115 40 10
206.096 110.2 28
207.1038 61.5 16
208.1117 636.6 162
220.1115 128.7 33
//