ACCESSION: MSBNK-LCSB-LU067406
RECORD_TITLE: Imipramine; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 674
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8009
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8004
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Imipramine
CH$NAME: 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H24N2
CH$EXACT_MASS: 280.1939
CH$SMILES: CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
CH$IUPAC: InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3
CH$LINK: CAS
50-49-7
CH$LINK: CHEBI
47499
CH$LINK: KEGG
D08070
CH$LINK: PUBCHEM
CID:3696
CH$LINK: INCHIKEY
BCGWQEUPMDMJNV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3568
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo 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 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.455 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 281.2012
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 29372971.25
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0a4i-9100000000-4204c334b117050616d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.57
57.0573 C3H7N+ 1 57.0573 0.39
58.0651 C3H8N+ 1 58.0651 0.02
71.0729 C4H9N+ 1 71.073 -0.12
79.0542 C6H7+ 1 79.0542 -0.59
84.0808 C5H10N+ 1 84.0808 -0.18
86.0964 C5H12N+ 1 86.0964 0.07
91.0542 C7H7+ 1 91.0542 0.1
103.0543 C8H7+ 1 103.0542 0.29
105.0699 C8H9+ 1 105.0699 0.36
115.0542 C9H7+ 1 115.0542 -0.21
130.0652 C9H8N+ 1 130.0651 0.95
144.0803 C10H10N+ 1 144.0808 -3.44
165.0698 C13H9+ 1 165.0699 -0.62
166.0778 C13H10+ 1 166.0777 0.51
167.073 C12H9N+ 1 167.073 0.08
178.0776 C14H10+ 1 178.0777 -0.63
180.0808 C13H10N+ 1 180.0808 0.27
192.0808 C14H10N+ 1 192.0808 0.32
193.0887 C14H11N+ 1 193.0886 0.57
194.0964 C14H12N+ 1 194.0964 -0.35
202.0778 C16H10+ 1 202.0777 0.59
206.0964 C15H12N+ 1 206.0964 -0.19
207.1045 C15H13N+ 1 207.1043 1.16
208.1121 C15H14N+ 1 208.1121 0.23
220.1122 C16H14N+ 1 220.1121 0.6
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
56.0495 126886 12
57.0573 13529.6 1
58.0651 10225356 999
71.0729 179766.3 17
79.0542 58742.1 5
84.0808 14946.7 1
86.0964 2311839.8 225
91.0542 77404.5 7
103.0543 42216 4
105.0699 130348.6 12
115.0542 33718.9 3
130.0652 24385.3 2
144.0803 10530.9 1
165.0698 48818.6 4
166.0778 34921.6 3
167.073 73244.3 7
178.0776 19609.9 1
180.0808 41363 4
192.0808 217221 21
193.0887 1493320.4 145
194.0964 34573 3
202.0778 14067.3 1
206.0964 44568.3 4
207.1045 44013.7 4
208.1121 179372.5 17
220.1122 47830.4 4
//
