ACCESSION: MSBNK-LCSB-LU053906
RECORD_TITLE: SSR 241586 HCl; 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 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 8652
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8651
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 16.670 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 7316026.5
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: splash10-0ab9-9700000000-ce2dd983893a636a33dc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.92
51.023 C4H3+ 1 51.0229 2.09
53.0386 C4H5+ 1 53.0386 0.65
54.0338 C3H4N+ 1 54.0338 -0.01
55.0178 C3H3O+ 2 55.0178 -0.03
55.0543 C4H7+ 1 55.0542 0.44
56.0132 C2H2NO+ 1 56.0131 1.27
56.0495 C3H6N+ 1 56.0495 0.44
58.0651 C3H8N+ 1 58.0651 0.21
65.0386 C5H5+ 1 65.0386 0.21
67.0417 C4H5N+ 1 67.0417 0.25
67.0542 C5H7+ 1 67.0542 0.21
68.0495 C4H6N+ 1 68.0495 -0.03
69.0698 C5H9+ 1 69.0699 -0.44
70.0651 C4H8N+ 1 70.0651 -0.2
72.0444 C3H6NO+ 2 72.0444 -0.34
72.0807 C4H10N+ 1 72.0808 -0.57
74.0602 C3H8NO+ 2 74.06 1.77
77.0385 C6H5+ 1 77.0386 -0.53
79.0542 C6H7+ 1 79.0542 -0.79
80.0495 C5H6N+ 1 80.0495 -0.02
81.0335 C5H5O+ 2 81.0335 0.41
81.0572 C5H7N+ 1 81.0573 -1.36
81.0699 C6H9+ 1 81.0699 0.87
82.0651 C5H8N+ 1 82.0651 0.01
83.0492 C5H7O+ 2 83.0491 0.31
83.073 C5H9N+ 1 83.073 0.42
84.0808 C5H10N+ 1 84.0808 0.46
86.06 C4H8NO+ 2 86.06 0.08
86.0965 C5H12N+ 1 86.0964 0.42
91.0543 C7H7+ 1 91.0542 0.85
93.07 C7H9+ 1 93.0699 0.8
94.0413 C6H6O+ 3 94.0413 0.17
94.0652 C6H8N+ 1 94.0651 0.43
95.0492 C6H7O+ 3 95.0491 0.34
96.0808 C6H10N+ 1 96.0808 0.15
97.0886 C6H11N+ 1 97.0886 0.25
98.0964 C6H12N+ 1 98.0964 0.19
104.0495 C7H6N+ 1 104.0495 0.35
105.0336 C5H3N3+ 3 105.0321 13.51
105.0445 C6H5N2+ 1 105.0447 -1.91
108.0808 C7H10N+ 1 108.0808 0.34
109.065 C7H9O+ 3 109.0648 1.82
110.0965 C7H12N+ 1 110.0964 0.61
115.0543 C9H7+ 1 115.0542 0.25
123.1043 C8H13N+ 1 123.1043 0.09
124.1123 C8H14N+ 1 124.1121 1.84
126.0914 C7H12NO+ 3 126.0913 0.18
128.062 C10H8+ 2 128.0621 -0.29
129.07 C10H9+ 2 129.0699 1.03
136.0757 C8H10NO+ 3 136.0757 -0.02
136.1124 C9H14N+ 1 136.1121 2.61
138.1278 C9H16N+ 2 138.1277 0.29
148.0756 C9H10NO+ 5 148.0757 -0.54
149.0154 C9H6Cl+ 2 149.0153 0.98
149.0599 C9H9O2+ 6 149.0597 1.37
150.0231 C9H7Cl+ 3 150.0231 0.38
156.0807 C11H10N+ 3 156.0808 -0.22
157.0886 C11H11N+ 3 157.0886 -0.1
158.9763 C7H5Cl2+ 2 158.9763 -0.1
162.0231 C10H7Cl+ 3 162.0231 0.01
163.031 C10H8Cl+ 3 163.0309 0.59
164.0263 C9H7ClN+ 4 164.0262 0.91
164.0387 C10H9Cl+ 3 164.0387 -0.23
170.9764 C8H5Cl2+ 2 170.9763 0.65
177.0339 C10H8ClN+ 5 177.034 -0.17
178.0416 C10H9ClN+ 5 178.0418 -0.92
179.0496 C10H10ClN+ 5 179.0496 -0.3
182.9762 C9H5Cl2+ 2 182.9763 -0.72
184.9918 C9H7Cl2+ 2 184.9919 -0.59
190.0418 C11H9ClN+ 5 190.0418 -0.25
191.0496 C11H10ClN+ 5 191.0496 0.09
192.0574 C11H11ClN+ 5 192.0575 -0.12
193.0652 C11H12ClN+ 5 193.0653 -0.34
205.0663 C12H12ClN+ 3 205.0653 4.95
212.003 C10H8Cl2N+ 5 212.0028 0.6
213.0109 C10H9Cl2N+ 5 213.0107 1.13
214.0186 C10H10Cl2N+ 5 214.0185 0.65
224.0031 C11H8Cl2N+ 5 224.0028 1.22
226.0187 C11H10Cl2N+ 5 226.0185 0.86
227.0256 C14H8ClO+ 6 227.0258 -0.8
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
50.0151 6093.1 2
51.023 5850.4 2
53.0386 577567 221
54.0338 19405.5 7
55.0178 20550.3 7
55.0543 240473 92
56.0132 17292.5 6
56.0495 201687.2 77
58.0651 541207.4 207
65.0386 7897 3
67.0417 8324.8 3
67.0542 44529.3 17
68.0495 33272.1 12
69.0698 174662.1 66
70.0651 110067 42
72.0444 1873818.8 718
72.0807 185414 71
74.0602 4866.8 1
77.0385 161173.3 61
79.0542 24326.8 9
80.0495 10471.2 4
81.0335 73026.6 27
81.0572 8269.7 3
81.0699 41319.6 15
82.0651 99005.4 37
83.0492 42507.8 16
83.073 8135.6 3
84.0808 592936.2 227
86.06 13881.1 5
86.0965 93291.8 35
91.0543 11868 4
93.07 6556.6 2
94.0413 43958 16
94.0652 15311.2 5
95.0492 1398266.1 535
96.0808 52422.2 20
97.0886 6070.3 2
98.0964 350627.5 134
104.0495 651743.6 249
105.0336 2606530.5 999
105.0445 570178.3 218
108.0808 31821.6 12
109.065 9724.3 3
110.0965 126709.5 48
115.0543 50359.2 19
123.1043 4562.9 1
124.1123 3663.8 1
126.0914 676028 259
128.062 10622 4
129.07 30883.7 11
136.0757 5900.9 2
136.1124 16056.5 6
138.1278 501598.5 192
148.0756 37230.6 14
149.0154 46214.5 17
149.0599 37297.3 14
150.0231 75254.4 28
156.0807 6976 2
157.0886 7219.5 2
158.9763 72997 27
162.0231 42398 16
163.031 5324.2 2
164.0263 7427.3 2
164.0387 7364.4 2
170.9764 8053.9 3
177.0339 11780 4
178.0416 11110.5 4
179.0496 6929.9 2
182.9762 4552.1 1
184.9918 8536.8 3
190.0418 12670.7 4
191.0496 41273.4 15
192.0574 39384.2 15
193.0652 20238.2 7
205.0663 5030.8 1
212.003 9998.4 3
213.0109 10005.7 3
214.0186 4366.5 1
224.0031 9690.3 3
226.0187 25520.5 9
227.0256 4144 1
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