ACCESSION: MSBNK-LCSB-LU053903
RECORD_TITLE: SSR 241586 HCl; LC-ESI-QFT; MS2; CE: 45; 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 8728
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8727
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 10246118.25
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: splash10-0570-1900000000-6598ac4257dc1c778d0c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 2 53.0022 -0.63
53.0385 C4H5+ 1 53.0386 -1.08
55.0542 C4H7+ 1 55.0542 -1.08
56.0495 C3H6N+ 1 56.0495 0.03
58.0651 C3H8N+ 1 58.0651 -0.25
67.054 C5H7+ 1 67.0542 -3.66
69.0698 C5H9+ 1 69.0699 -0.77
70.0651 C4H8N+ 1 70.0651 -0.86
72.0443 C3H6NO+ 2 72.0444 -0.98
72.0808 C4H10N+ 1 72.0808 -0.35
74.0599 C3H8NO+ 2 74.06 -1.53
77.0382 C6H5+ 1 77.0386 -4.79
81.0334 C5H5O+ 2 81.0335 -0.91
82.0649 C5H8N+ 1 82.0651 -2.22
83.0491 C5H7O+ 2 83.0491 -0.89
84.0808 C5H10N+ 1 84.0808 -0.18
86.06 C4H8NO+ 2 86.06 -0.54
86.0963 C5H12N+ 1 86.0964 -1.97
95.0491 C6H7O+ 3 95.0491 -0.38
96.0807 C6H10N+ 1 96.0808 -0.88
98.0964 C6H12N+ 1 98.0964 0.12
104.0494 C7H6N+ 1 104.0495 -0.31
105.0335 C5H3N3+ 3 105.0321 12.64
108.0805 C7H10N+ 1 108.0808 -2.63
110.0964 C7H12N+ 1 110.0964 -0.36
112.112 C7H14N+ 1 112.1121 -0.83
122.0598 C7H8NO+ 3 122.06 -2.31
124.1123 C8H14N+ 1 124.1121 1.72
126.0913 C7H12NO+ 3 126.0913 -0.36
136.0758 C8H10NO+ 3 136.0757 0.99
136.1121 C9H14N+ 2 136.1121 0.48
138.1277 C9H16N+ 2 138.1277 -0.37
148.0756 C9H10NO+ 5 148.0757 -0.64
149.0597 C9H9O2+ 6 149.0597 -0.27
150.1273 C10H16N+ 3 150.1277 -2.68
152.1434 C10H18N+ 3 152.1434 0
158.9761 C7H5Cl2+ 2 158.9763 -1.44
166.0857 C9H12NO2+ 5 166.0863 -3.13
178.0861 C10H12NO2+ 6 178.0863 -0.76
191.0496 C11H10ClN+ 5 191.0496 -0.23
193.0652 C11H12ClN+ 5 193.0653 -0.5
196.9918 C10H7Cl2+ 2 196.9919 -0.85
199.0074 C10H9Cl2+ 3 199.0076 -0.79
212.003 C10H8Cl2N+ 5 212.0028 0.67
214.0184 C10H10Cl2N+ 5 214.0185 -0.35
224.003 C11H8Cl2N+ 5 224.0028 0.54
226.0184 C11H10Cl2N+ 5 226.0185 -0.36
227.0262 C11H11Cl2N+ 5 227.0263 -0.6
228.034 C11H12Cl2N+ 5 228.0341 -0.43
240.0341 C12H12Cl2N+ 5 240.0341 -0.19
244.029 C11H12Cl2NO+ 6 244.029 -0.12
252.0337 C16H9ClO+ 6 252.0336 0.25
256.0287 C15H9ClO2+ 7 256.0286 0.72
270.0446 C13H14Cl2NO+ 7 270.0447 -0.51
318.0443 C20H11ClO2+ 7 318.0442 0.43
332.0603 C18H16Cl2NO+ 7 332.0603 -0.14
334.0395 C17H14Cl2NO2+ 8 334.0396 -0.27
362.0709 C19H18Cl2NO2+ 8 362.0709 -0.04
373.0871 C20H19Cl2N2O+ 7 373.0869 0.57
391.0976 C20H21Cl2N2O2+ 8 391.0975 0.38
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
53.0022 4362.6 1
53.0385 28482.6 6
55.0542 22555.1 5
56.0495 26572.3 6
58.0651 1271039.5 299
67.054 5601.6 1
69.0698 82546 19
70.0651 32855.4 7
72.0443 217912.8 51
72.0808 42840 10
74.0599 33806.6 7
77.0382 17444.2 4
81.0334 10160.7 2
82.0649 16932.7 3
83.0491 20789.6 4
84.0808 109834.3 25
86.06 152051.1 35
86.0963 15571.9 3
95.0491 55612.9 13
96.0807 22819.2 5
98.0964 77145.3 18
104.0494 274043.7 64
105.0335 2714935.5 638
108.0805 5812.6 1
110.0964 89853.2 21
112.112 6774.7 1
122.0598 9058.3 2
124.1123 21135.2 4
126.0913 3804859 895
136.0758 5542.1 1
136.1121 5845.4 1
138.1277 4245732 999
148.0756 1578034.1 371
149.0597 385490.3 90
150.1273 6623 1
152.1434 6922.9 1
158.9761 19518.6 4
166.0857 4724 1
178.0861 43005 10
191.0496 7078.3 1
193.0652 5413.2 1
196.9918 8814.1 2
199.0074 9839.8 2
212.003 9111.1 2
214.0184 70038.2 16
224.003 5403.2 1
226.0184 256589.9 60
227.0262 10190.6 2
228.034 875027.9 205
240.0341 22903.3 5
244.029 70689.9 16
252.0337 24495.1 5
256.0287 23752.9 5
270.0446 81697.9 19
318.0443 47182.6 11
332.0603 34973.9 8
334.0395 134780.5 31
362.0709 126178.4 29
373.0871 14854 3
391.0976 348393.9 81
//
