ACCESSION: MSBNK-LCSB-LU022303
RECORD_TITLE: SSR126768; 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 223
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9735
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9730
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: SSR126768
CH$NAME: 3-chloro-2-[(3R)-5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-N-ethyl-N-(pyridin-3-ylmethyl)benzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C33H31Cl2N3O4
CH$EXACT_MASS: 603.1692
CH$SMILES: CCN(Cc1cccnc1)C(=O)c1cccc(Cl)c1[C@]1(C)C(=O)N(Cc2ccc(OC)cc2OC)c2ccc(Cl)cc21
CH$IUPAC: InChI=1S/C33H31Cl2N3O4/c1-5-37(19-21-8-7-15-36-18-21)31(39)25-9-6-10-27(35)30(25)33(2)26-16-23(34)12-14-28(26)38(32(33)40)20-22-11-13-24(41-3)17-29(22)42-4/h6-18H,5,19-20H2,1-4H3/t33-/m1/s1
CH$LINK: PUBCHEM
CID:53316385
CH$LINK: INCHIKEY
UNYCSANQWMNNCS-MGBGTMOVSA-N
CH$LINK: CHEMSPIDER
34246692
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 18.525 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 604.1764
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8150385.5
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: splash10-0udi-1910000000-db42d68d28fdbb7ffa44
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.68
65.0385 C5H5+ 1 65.0386 -1.95
67.0542 C5H7+ 1 67.0542 -0.99
77.0386 C6H5+ 1 77.0386 0.11
78.0463 C6H6+ 1 78.0464 -1.59
91.0542 C7H7+ 1 91.0542 -0.42
92.0494 C6H6N+ 1 92.0495 -0.7
93.0572 C6H7N+ 1 93.0573 -0.67
93.0699 C7H9+ 1 93.0699 0.37
94.0651 C6H8N+ 1 94.0651 -0.4
95.0491 C6H7O+ 3 95.0491 -0.78
105.0446 C6H5N2+ 1 105.0447 -1.07
106.0411 C7H6O+ 3 106.0413 -1.64
107.0605 C6H7N2+ 1 107.0604 0.95
108.057 C7H8O+ 3 108.057 0.59
110.0602 C6H8NO+ 2 110.06 1.3
119.0491 C8H7O+ 3 119.0491 -0.01
121.0647 C8H9O+ 3 121.0648 -0.63
123.0803 C8H11O+ 3 123.0804 -1.49
130.0652 C9H8N+ 2 130.0651 0.47
135.0916 C8H11N2+ 3 135.0917 -0.77
136.0519 C8H8O2+ 4 136.0519 -0.09
136.0996 C8H12N2+ 3 136.0995 1.06
137.0598 C8H9O2+ 4 137.0597 0.82
138.0675 C8H10O2+ 4 138.0675 -0.05
138.9945 C7H4ClO+ 3 138.9945 -0.17
139.0753 C8H11O2+ 4 139.0754 -0.58
149.071 C8H9N2O+ 4 149.0709 0.32
151.0752 C9H11O2+ 6 151.0754 -0.74
164.026 C9H7ClN+ 4 164.0262 -0.98
230.0596 C16H8NO+ 6 230.06 -1.98
232.0752 C16H10NO+ 6 232.0757 -2.04
235.0627 C15H9NO2+ 6 235.0628 -0.55
238.0416 C15H9ClN+ 5 238.0418 -0.91
239.0496 C15H10ClN+ 5 239.0496 0.08
240.0575 C15H11ClN+ 5 240.0575 0.29
242.0367 C14H9ClNO+ 6 242.0367 -0.26
265.0522 C19H7NO+ 6 265.0522 -0.17
266.0365 C16H9ClNO+ 7 266.0367 -0.64
268.0519 C19H8O2+ 7 268.0519 0.19
269.06 C16H12ClNO+ 7 269.0602 -0.86
270.0315 C15H9ClNO2+ 7 270.0316 -0.53
271.0389 C18H7O3+ 7 271.039 -0.12
274.0183 C15H10Cl2N+ 6 274.0185 -0.72
275.1178 C18H15N2O+ 8 275.1179 -0.31
289.0049 C18H6ClO2+ 8 289.0051 -0.47
295.0638 C14H15Cl2N3+ 6 295.0638 0.04
299.9974 C19H5ClO2+ 8 299.9973 0.57
302.0132 C16H10Cl2NO+ 8 302.0134 -0.61
309.0786 C21H11NO2+ 7 309.0784 0.43
310.0861 C21H12NO2+ 7 310.0863 -0.5
311.0944 C18H16ClN2O+ 7 311.0946 -0.52
320.0239 C16H12Cl2NO2+ 8 320.024 -0.11
329.061 C18H15Cl2N2+ 7 329.0607 0.94
332.0239 C17H12Cl2NO2+ 8 332.024 -0.14
345.0554 C18H15Cl2N2O+ 7 345.0556 -0.48
350.0342 C20H11ClO4+ 8 350.034 0.36
357.0785 C25H11NO2+ 7 357.0784 0.15
364.0501 C18H16Cl2NO3+ 8 364.0502 -0.09
366.1599 C24H20N3O+ 8 366.1601 -0.47
402.1367 C24H21ClN3O+ 8 402.1368 -0.08
420.1027 C24H20Cl2N3+ 7 420.1029 -0.47
436.0979 C24H20Cl2N3O+ 7 436.0978 0.15
438.1135 C24H22Cl2N3O+ 7 438.1134 0.24
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
53.0386 20491.6 2
65.0385 42943.4 5
67.0542 20134.2 2
77.0386 8527.8 1
78.0463 27513.8 3
91.0542 299978.9 38
92.0494 310506.5 39
93.0572 31087.2 4
93.0699 16791.6 2
94.0651 927902.9 119
95.0491 60526.8 7
105.0446 28492.7 3
106.0411 25150.9 3
107.0605 10276.9 1
108.057 8588 1
110.0602 9784.1 1
119.0491 38054.6 4
121.0647 1575746.5 202
123.0803 37652.2 4
130.0652 10367.1 1
135.0916 58733.8 7
136.0519 28249.6 3
136.0996 13274 1
137.0598 15530.4 2
138.0675 13446 1
138.9945 65368.3 8
139.0753 649556.4 83
149.071 150501.8 19
151.0752 7755138.5 999
164.026 196541.5 25
230.0596 19381.7 2
232.0752 10085.6 1
235.0627 9452.1 1
238.0416 100398.3 12
239.0496 13058.2 1
240.0575 12620.7 1
242.0367 71227.1 9
265.0522 22798.3 2
266.0365 731064.5 94
268.0519 25307.9 3
269.06 15175.6 1
270.0315 100049.2 12
271.0389 9287.4 1
274.0183 35616.6 4
275.1178 16691.1 2
289.0049 11094.3 1
295.0638 8569.5 1
299.9974 38884.8 5
302.0132 175822.3 22
309.0786 37679.2 4
310.0861 18787.9 2
311.0944 52679.2 6
320.0239 57798.5 7
329.061 42289 5
332.0239 190690.8 24
345.0554 192068.5 24
350.0342 36892.8 4
357.0785 11382.7 1
364.0501 46273.4 5
366.1599 28661.3 3
402.1367 237726.8 30
420.1027 35092.8 4
436.0979 93165.8 12
438.1135 207249.5 26
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