ACCESSION: MSBNK-LCSB-LU053904
RECORD_TITLE: SSR 241586 HCl; LC-ESI-QFT; MS2; CE: 60; 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 8693
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8691
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 8138913.875
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: splash10-0a70-2900000000-8eb3261b92db30af47b1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.37
51.023 C4H3+ 1 51.0229 1.94
53.0022 C3HO+ 2 53.0022 0.02
53.0385 C4H5+ 1 53.0386 -0.57
55.0542 C4H7+ 1 55.0542 -0.32
56.0494 C3H6N+ 1 56.0495 -0.51
58.0651 C3H8N+ 1 58.0651 -0.51
67.0542 C5H7+ 1 67.0542 0.09
68.0494 C4H6N+ 1 68.0495 -0.48
69.0698 C5H9+ 1 69.0699 -0.77
70.0651 C4H8N+ 1 70.0651 -0.86
72.0443 C3H6NO+ 2 72.0444 -0.87
72.0807 C4H10N+ 1 72.0808 -1.31
74.0599 C3H8NO+ 2 74.06 -1.22
77.0383 C6H5+ 1 77.0386 -3.3
79.0541 C6H7+ 1 79.0542 -0.98
80.0494 C5H6N+ 1 80.0495 -1.16
81.0335 C5H5O+ 2 81.0335 -0.16
81.0698 C6H9+ 1 81.0699 -1.11
82.0651 C5H8N+ 1 82.0651 -0.73
83.0491 C5H7O+ 2 83.0491 -0.7
84.0807 C5H10N+ 1 84.0808 -0.45
86.06 C4H8NO+ 3 86.06 -0.63
86.0964 C5H12N+ 1 86.0964 -0.73
91.0542 C7H7+ 1 91.0542 -0.49
93.0697 C7H9+ 1 93.0699 -2.24
94.0413 C6H6O+ 3 94.0413 0.01
94.0653 C6H8N+ 1 94.0651 2.14
95.0491 C6H7O+ 3 95.0491 -0.38
96.0807 C6H10N+ 1 96.0808 -0.56
98.0964 C6H12N+ 1 98.0964 -0.27
104.0495 C7H6N+ 1 104.0495 -0.16
105.0335 C5H3N3+ 3 105.0321 12.42
108.0805 C7H10N+ 1 108.0808 -2.2
110.0964 C7H12N+ 1 110.0964 -0.57
112.1121 C7H14N+ 1 112.1121 -0.21
122.0602 C7H8NO+ 3 122.06 1.56
124.112 C8H14N+ 1 124.1121 -0.8
126.0913 C7H12NO+ 3 126.0913 -0.48
136.0756 C8H10NO+ 3 136.0757 -0.58
136.112 C9H14N+ 2 136.1121 -0.31
138.1276 C9H16N+ 2 138.1277 -0.6
148.0756 C9H10NO+ 5 148.0757 -0.64
149.0597 C9H9O2+ 6 149.0597 -0.37
150.0231 C9H7Cl+ 3 150.0231 -0.03
158.9761 C7H5Cl2+ 2 158.9763 -0.96
162.0231 C10H7Cl+ 3 162.0231 -0.17
163.0311 C10H8Cl+ 3 163.0309 1.06
164.0385 C10H9Cl+ 3 164.0387 -1.25
179.0503 C10H10ClN+ 3 179.0496 3.53
184.9919 C9H7Cl2+ 2 184.9919 0.07
191.0495 C11H10ClN+ 5 191.0496 -0.47
192.0574 C11H11ClN+ 5 192.0575 -0.52
193.0652 C11H12ClN+ 5 193.0653 -0.5
196.9917 C10H7Cl2+ 2 196.9919 -1.24
199.0076 C10H9Cl2+ 3 199.0076 0.28
203.0496 C12H10ClN+ 5 203.0496 -0.09
205.0656 C12H12ClN+ 5 205.0653 1.45
208.9918 C11H7Cl2+ 2 208.9919 -0.43
212.0027 C10H8Cl2N+ 5 212.0028 -0.48
213.0105 C10H9Cl2N+ 5 213.0107 -0.81
214.0184 C10H10Cl2N+ 5 214.0185 -0.56
226.0183 C11H10Cl2N+ 5 226.0185 -0.63
227.0261 C11H11Cl2N+ 5 227.0263 -0.73
228.034 C11H12Cl2N+ 5 228.0341 -0.5
240.0342 C12H12Cl2N+ 5 240.0341 0.38
244.0291 C11H12Cl2NO+ 6 244.029 0.32
256.0287 C15H9ClO2+ 7 256.0286 0.37
270.0445 C13H14Cl2NO+ 7 270.0447 -0.85
332.0607 C18H16Cl2NO+ 7 332.0603 1.15
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
50.015 4750 1
51.023 8477 1
53.0022 9202 2
53.0385 121761.2 27
55.0542 81655.7 18
56.0494 72016.3 16
58.0651 886554.7 198
67.0542 17853.8 3
68.0494 9692.6 2
69.0698 220285.9 49
70.0651 69555.5 15
72.0443 791109.3 176
72.0807 113896.6 25
74.0599 30008.1 6
77.0383 45332.5 10
79.0541 7004.6 1
80.0494 5443.6 1
81.0335 32325.5 7
81.0698 16290.4 3
82.0651 54379.9 12
83.0491 51412.1 11
84.0807 334063.5 74
86.06 70892 15
86.0964 50688.5 11
91.0542 6931 1
93.0697 6677.6 1
94.0413 9333.2 2
94.0653 5005.3 1
95.0491 308511.6 68
96.0807 55238 12
98.0964 261312.3 58
104.0495 760703.3 169
105.0335 4470983 999
108.0805 19819.3 4
110.0964 174658.2 39
112.1121 7932.7 1
122.0602 7196.1 1
124.112 12312.2 2
126.0913 3014315.8 673
136.0756 9140.7 2
136.112 18766.3 4
138.1276 2792998 624
148.0756 660707.5 147
149.0597 321433.1 71
150.0231 20563.2 4
158.9761 65827.6 14
162.0231 12611.9 2
163.0311 6740.5 1
164.0385 16566.6 3
179.0503 7942.2 1
184.9919 14510.2 3
191.0495 34235.1 7
192.0574 9198.2 2
193.0652 32089.8 7
196.9917 16949.4 3
199.0076 13116.4 2
203.0496 5417.8 1
205.0656 6659 1
208.9918 7056.9 1
212.0027 8267.8 1
213.0105 9851.5 2
214.0184 49673.3 11
226.0183 136673.2 30
227.0261 11931.1 2
228.034 516351.3 115
240.0342 20396.7 4
244.0291 26131.7 5
256.0287 10663.4 2
270.0445 25707.4 5
332.0607 16785.1 3
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