ACCESSION: MSBNK-LCSB-LU053902
RECORD_TITLE: SSR 241586 HCl; LC-ESI-QFT; MS2; CE: 30; 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 539
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 8740
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8738
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: SSR 241586 HCl
CH$NAME: 1-[2-[(2R)-4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C32H42Cl2N4O3
CH$EXACT_MASS: 600.2634
CH$SMILES: CN(C)C(=O)C1(N2CCCCC2)CCN(CC[C@@]2(c3ccc(Cl)c(Cl)c3)CN(C(=O)c3ccccc3)CCO2)CC1
CH$IUPAC: InChI=1S/C32H42Cl2N4O3/c1-35(2)30(40)31(38-16-7-4-8-17-38)13-18-36(19-14-31)20-15-32(26-11-12-27(33)28(34)23-26)24-37(21-22-41-32)29(39)25-9-5-3-6-10-25/h3,5-6,9-12,23H,4,7-8,13-22,24H2,1-2H3/t32-/m0/s1
CH$LINK: PUBCHEM
CID:46919619
CH$LINK: INCHIKEY
RVQZVVJLIUXDPN-YTTGMZPUSA-N
CH$LINK: CHEMSPIDER
77420958
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 16.670 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 601.2707
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8953620.21875
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: splash10-000l-2904000000-af23a9b077d60f39ca79
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.29
56.0494 C3H6N+ 1 56.0495 -1.81
58.0651 C3H8N+ 1 58.0651 -0.71
69.0698 C5H9+ 1 69.0699 -1.32
70.065 C4H8N+ 1 70.0651 -1.73
72.0443 C3H6NO+ 2 72.0444 -1.51
84.0806 C5H10N+ 1 84.0808 -1.54
86.06 C4H8NO+ 3 86.06 -0.63
98.0961 C6H12N+ 1 98.0964 -3.46
104.0495 C7H6N+ 1 104.0495 0.64
105.0334 C5H3N3+ 3 105.0321 11.99
110.0966 C7H12N+ 1 110.0964 1.17
124.1121 C8H14N+ 1 124.1121 -0.12
126.0913 C7H12NO+ 3 126.0913 -0.6
138.1276 C9H16N+ 2 138.1277 -0.82
148.0755 C9H10NO+ 5 148.0757 -0.95
149.0595 C9H9O2+ 6 149.0597 -1.29
152.143 C10H18N+ 3 152.1434 -2.2
166.0861 C9H12NO2+ 5 166.0863 -1.11
178.0861 C10H12NO2+ 6 178.0863 -0.59
226.0184 C11H10Cl2N+ 5 226.0185 -0.56
228.034 C11H12Cl2N+ 5 228.0341 -0.5
244.0288 C11H12Cl2NO+ 6 244.029 -0.87
252.0332 C16H9ClO+ 7 252.0336 -1.56
270.0445 C13H14Cl2NO+ 7 270.0447 -0.74
318.0443 C20H11ClO2+ 7 318.0442 0.15
332.0603 C18H16Cl2NO+ 7 332.0603 -0.23
334.0394 C17H14Cl2NO2+ 8 334.0396 -0.54
362.0709 C19H18Cl2NO2+ 8 362.0709 -0.04
373.0874 C20H19Cl2N2O+ 7 373.0869 1.22
391.0973 C20H21Cl2N2O2+ 8 391.0975 -0.32
516.1817 C27H32Cl2N3O3+ 3 516.1815 0.39
601.2684 C32H43Cl2N4O3+ 1 601.2707 -3.74
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
53.0386 6167.1 1
56.0494 7484.6 1
58.0651 1921963.2 387
69.0698 9899 1
70.065 8924.5 1
72.0443 20878.7 4
84.0806 13526 2
86.06 54574 11
98.0961 5707 1
104.0495 5613.4 1
105.0334 151078.1 30
110.0966 18427.4 3
124.1121 20818.6 4
126.0913 2154333.8 434
138.1276 4955933.5 999
148.0755 475900.4 95
149.0595 26124.2 5
152.143 8515 1
166.0861 5954.1 1
178.0861 33115.8 6
226.0184 84167 16
228.034 222948.5 44
244.0288 13947.8 2
252.0332 15748.5 3
270.0445 10672.3 2
318.0443 11491.7 2
332.0603 5070.7 1
334.0394 198758.4 40
362.0709 51215.1 10
373.0874 17653.9 3
391.0973 3715077.2 748
516.1817 34374.7 6
601.2684 6201.6 1
//
