ACCESSION: MSBNK-LCSB-LU057006
RECORD_TITLE: Clomipramine; 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 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 8427
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8426
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 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$CHROMATOGRAPHY: RETENTION_TIME 16.241 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 33940849.25
MS$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$SPLASH: splash10-0a4i-9010000000-513f3af093052e99d32d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.51
57.0573 C3H7N+ 1 57.0573 0.46
58.0651 C3H8N+ 1 58.0651 0.08
70.0651 C4H8N+ 1 70.0651 -0.42
71.0729 C4H9N+ 1 71.073 -0.12
84.0808 C5H10N+ 1 84.0808 -0.09
86.0964 C5H12N+ 1 86.0964 0.07
91.0543 C7H7+ 1 91.0542 0.94
125.0154 C7H6Cl+ 1 125.0153 1.32
130.0652 C9H8N+ 1 130.0651 0.95
144.0808 C10H10N+ 1 144.0808 0.05
165.07 C13H9+ 1 165.0699 0.49
178.0779 C14H10+ 1 178.0777 1
179.0856 C14H11+ 1 179.0855 0.5
191.073 C14H9N+ 1 191.073 0.29
192.0808 C14H10N+ 1 192.0808 0.24
201.0343 C12H8ClN+ 1 201.034 1.52
204.0811 C15H10N+ 1 204.0808 1.4
205.0885 C15H11N+ 1 205.0886 -0.52
206.0966 C15H12N+ 1 206.0964 0.62
207.1044 C15H13N+ 1 207.1043 0.65
214.0417 C13H9ClN+ 1 214.0418 -0.31
220.1121 C16H14N+ 1 220.1121 0.18
226.0419 C14H9ClN+ 1 226.0418 0.22
227.0497 C14H10ClN+ 1 227.0496 0.45
234.1276 C17H16N+ 1 234.1277 -0.65
240.0574 C15H11ClN+ 1 240.0575 -0.22
242.0731 C15H13ClN+ 1 242.0731 0.08
254.0727 C16H13ClN+ 1 254.0731 -1.71
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
56.0495 230243.5 15
57.0573 17108 1
58.0651 14415311 999
70.0651 15374.7 1
71.0729 243912.2 16
84.0808 15457.5 1
86.0964 2492984.2 172
91.0543 36206.2 2
125.0154 27899.7 1
130.0652 23521.6 1
144.0808 17245.1 1
165.07 168306.8 11
178.0779 33959.6 2
179.0856 24321.9 1
191.073 126258.3 8
192.0808 733158.9 50
201.0343 67672.6 4
204.0811 42066.3 2
205.0885 25615.5 1
206.0966 233243.1 16
207.1044 147857.3 10
214.0417 16814.5 1
220.1121 157265.2 10
226.0419 151977.6 10
227.0497 1459070.5 101
234.1276 40678.3 2
240.0574 19808.3 1
242.0731 86968.8 6
254.0727 31468 2
//
