ACCESSION: MSBNK-LCSB-LU057005
RECORD_TITLE: Clomipramine; LC-ESI-QFT; MS2; CE: 75; 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 570
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 8459
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8457
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Clomipramine
CH$NAME: 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H23ClN2
CH$EXACT_MASS: 314.1550
CH$SMILES: CN(C)CCCN1C2=CC(Cl)=CC=C2CCC2=C1C=CC=C2
CH$IUPAC: InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3
CH$LINK: CAS
303-49-1
CH$LINK: CHEBI
47780
CH$LINK: KEGG
C06918
CH$LINK: PUBCHEM
CID:2801
CH$LINK: INCHIKEY
GDLIGKIOYRNHDA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2699
AC$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 75
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$CHROMATOGRAPHY: RETENTION_TIME 16.241 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 315.1623
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 28638939.15625
MS$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$SPLASH: splash10-0a4i-9010000000-92d78c2e09c5f99bfd8a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 1.05
57.0573 C3H7N+ 1 57.0573 -0.08
58.0651 C3H8N+ 1 58.0651 0.15
71.0729 C4H9N+ 1 71.073 -0.12
84.0809 C5H10N+ 1 84.0808 1.82
86.0964 C5H12N+ 1 86.0964 0.15
91.0543 C7H7+ 1 91.0542 0.94
105.0699 C8H9+ 1 105.0699 0.36
125.0153 C7H6Cl+ 1 125.0153 0.47
130.0653 C9H8N+ 1 130.0651 1.19
158.0965 C11H12N+ 1 158.0964 0.31
165.0699 C13H9+ 1 165.0699 0.12
192.0809 C14H10N+ 1 192.0808 0.55
206.0965 C15H12N+ 1 206.0964 0.4
207.1044 C15H13N+ 1 207.1043 0.5
212.0389 C14H9Cl+ 2 212.0387 0.92
214.0421 C13H9ClN+ 1 214.0418 1.19
220.1121 C16H14N+ 1 220.1121 0.32
226.0418 C14H9ClN+ 1 226.0418 -0.12
227.0497 C14H10ClN+ 1 227.0496 0.45
234.1277 C17H16N+ 1 234.1277 -0.13
235.1358 C17H17N+ 1 235.1356 1.26
240.0573 C15H11ClN+ 1 240.0575 -0.54
242.0732 C15H13ClN+ 1 242.0731 0.27
254.0735 C16H13ClN+ 1 254.0731 1.59
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
56.0495 130147.2 8
57.0573 15371.6 1
58.0651 14614331 999
71.0729 225260.5 15
84.0809 25530.6 1
86.0964 5378110 367
91.0543 22157.4 1
105.0699 14728.4 1
125.0153 19143.5 1
130.0653 14927.3 1
158.0965 16650.6 1
165.0699 21356.4 1
192.0809 171069.8 11
206.0965 141278.3 9
207.1044 235152.5 16
212.0389 15555.9 1
214.0421 23372 1
220.1121 253040.2 17
226.0418 31464.3 2
227.0497 1591942.5 108
234.1277 82138.2 5
235.1358 21370.7 1
240.0573 23177.5 1
242.0732 369606.9 25
254.0735 32982.7 2
//
