MassBank Record: MSBNK-HBM4EU-HB002496
ACCESSION: MSBNK-HBM4EU-HB002496
RECORD_TITLE: Desipramine; LC-ESI-QTOF; MS2; CE: 45 eV; R=3600; [M+H]+
DATE: 2020.02.20
AUTHORS: Noelia Caballero-Casero, Adrian Covaci, Toxicological Center, University of Antwerp, Wilrijk, Belgium
LICENSE: CC0
COPYRIGHT: Copyright (c) by Toxicological Center, University of Antwerp, Wilrijk, Belgium
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)
COMMENT: Flow Injection
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: 6557 QTOF Agilent
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$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 45 eV
AC$MASS_SPECTROMETRY: RESOLUTION 3600
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: SOLVENT A water
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: PRECURSOR_M/Z 267.1856
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-006x-8900000000-a0e205de20c6b7190e26
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
56.0512 17394 103
57.0584 48456 288
72.0812 168230.6 999
165.0684 27214 162
167.074 13548.3 80
180.078 21549.7 128
191.0719 11870.7 70
192.0802 45531.1 270
193.0878 93207.7 553
194.0931 29810 177
206.0936 9549.6 57
208.114 11824.8 70
//