ACCESSION: MSBNK-LCSB-LU022305
RECORD_TITLE: SSR126768; LC-ESI-QFT; MS2; CE: 75; 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 9690
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9685
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 9014558.5
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: splash10-00dl-7920000000-c18157459fa21ffab49c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.18
52.0307 C4H4+ 1 52.0308 -0.41
53.0386 C4H5+ 1 53.0386 0.25
55.0179 C3H3O+ 2 55.0178 0.26
65.0386 C5H5+ 1 65.0386 -0.19
67.0542 C5H7+ 1 67.0542 -0.65
77.0385 C6H5+ 1 77.0386 -0.68
78.0464 C6H6+ 1 78.0464 -0.32
79.0178 C5H3O+ 2 79.0178 -0.94
79.0541 C6H7+ 1 79.0542 -1.34
80.0493 C5H6N+ 1 80.0495 -1.59
81.0335 C5H5O+ 2 81.0335 0.51
86.9994 C4H4Cl+ 1 86.9996 -2.82
89.0384 C7H5+ 1 89.0386 -2.02
91.0542 C7H7+ 1 91.0542 0.16
92.0495 C6H6N+ 1 92.0495 -0.12
93.0573 C6H7N+ 1 93.0573 0.4
93.0699 C7H9+ 1 93.0699 -0.21
94.0651 C6H8N+ 1 94.0651 0.17
95.0491 C6H7O+ 3 95.0491 -0.06
96.0442 C5H6NO+ 2 96.0444 -1.99
103.0543 C8H7+ 1 103.0542 0.62
105.0335 C7H5O+ 3 105.0335 0.05
105.0447 C6H5N2+ 1 105.0447 0.16
106.0413 C7H6O+ 3 106.0413 0.09
107.0492 C7H7O+ 3 107.0491 0.77
107.0604 C6H7N2+ 1 107.0604 -0.12
108.057 C7H8O+ 3 108.057 0.23
108.0808 C7H10N+ 1 108.0808 0.39
109.0648 C7H9O+ 3 109.0648 0.34
110.0601 C6H8NO+ 2 110.06 0.47
118.065 C8H8N+ 1 118.0651 -0.93
119.0492 C8H7O+ 3 119.0491 0.89
119.0602 C7H7N2+ 2 119.0604 -1.19
121.0648 C8H9O+ 3 121.0648 -0.13
123.0804 C8H11O+ 3 123.0804 -0.62
125.0152 C7H6Cl+ 2 125.0153 -0.82
128.0495 C9H6N+ 2 128.0495 -0.04
129.01 C6H6ClO+ 4 129.0102 -1.34
129.0571 C9H7N+ 2 129.0573 -1.56
130.065 C9H8N+ 2 130.0651 -0.82
135.0915 C8H11N2+ 3 135.0917 -1.1
136.0519 C8H8O2+ 4 136.0519 0.13
137.0598 C8H9O2+ 4 137.0597 0.49
138.0104 C7H5ClN+ 4 138.0105 -1
138.0677 C8H10O2+ 4 138.0675 1.39
138.9943 C7H4ClO+ 4 138.9945 -1.26
139.0056 C6H4ClN2+ 4 139.0058 -1.18
139.0753 C8H11O2+ 4 139.0754 -0.14
140.026 C7H7ClN+ 4 140.0262 -0.95
149.0709 C8H9N2O+ 5 149.0709 -0.19
151.0754 C9H11O2+ 6 151.0754 0.07
161.0469 C9H7NO2+ 5 161.0471 -1.26
164.0261 C9H7ClN+ 4 164.0262 -0.24
167.0727 C12H9N+ 4 167.073 -1.77
190.0652 C14H8N+ 4 190.0651 0.27
194.0367 C10H9ClNO+ 6 194.0367 0.05
202.0651 C15H8N+ 4 202.0651 -0.14
203.0729 C15H9N+ 4 203.073 -0.19
204.0808 C15H10N+ 4 204.0808 0.14
205.089 C15H11N+ 4 205.0886 1.72
206.06 C14H8NO+ 6 206.06 -0.07
206.0964 C15H12N+ 4 206.0964 -0.11
207.0678 C14H9NO+ 6 207.0679 -0.41
219.0676 C15H9NO+ 6 219.0679 -1.22
220.0754 C15H10NO+ 6 220.0757 -1.19
225.0341 C14H8ClN+ 5 225.034 0.56
230.06 C16H8NO+ 6 230.06 -0.38
232.0759 C16H10NO+ 6 232.0757 0.72
234.0915 C16H12NO+ 6 234.0913 0.56
235.0628 C15H9NO2+ 6 235.0628 -0.09
237.034 C15H8ClN+ 5 237.034 0.03
238.0417 C15H9ClN+ 5 238.0418 -0.33
239.0494 C15H10ClN+ 5 239.0496 -0.88
240.0571 C18H8O+ 5 240.057 0.6
241.0645 C18H9O+ 6 241.0648 -1.15
242.0365 C14H9ClNO+ 6 242.0367 -0.89
247.0863 C9H21Cl2O3+ 8 247.0862 0.32
248.1185 C16H14N3+ 7 248.1182 1.25
253.0283 C18H5O2+ 7 253.0284 -0.33
254.0366 C15H9ClNO+ 6 254.0367 -0.55
263.0365 C19H5NO+ 7 263.0366 -0.33
265.0526 C16H10ClN2+ 6 265.0527 -0.51
266.0365 C16H9ClNO+ 7 266.0367 -0.87
268.0521 C16H11ClNO+ 7 268.0524 -0.83
270.0317 C15H9ClNO2+ 6 270.0316 0.15
271.0391 C18H7O3+ 7 271.039 0.56
272.0028 C15H8Cl2N+ 6 272.0028 -0.2
273.0104 C15H9Cl2N+ 6 273.0107 -0.79
273.0551 C15H12ClNO2+ 7 273.0551 -0.07
275.1173 C11H25Cl2O3+ 8 275.1175 -0.87
282.0316 C16H9ClNO2+ 7 282.0316 0.02
289.0051 C18H6ClO2+ 8 289.0051 0.16
299.015 C16H9Cl2N2+ 6 299.0137 4.27
299.9972 C19H5ClO2+ 8 299.9973 -0.24
305.0005 C15H9Cl2NO2+ 7 305.0005 0.12
309.0784 C21H11NO2+ 7 309.0784 -0.17
317.025 C16H11Cl2N2O+ 6 317.0243 2.38
320.117 C18H21ClO3+ 8 320.1174 -1.16
343.04 C18H13Cl2N2O+ 7 343.0399 0.11
345.0558 C18H15Cl2N2O+ 7 345.0556 0.67
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
50.0151 4216 1
52.0307 7009 1
53.0386 206473 49
55.0179 71416.2 17
65.0386 510424.9 123
67.0542 78807 19
77.0385 71958.1 17
78.0464 315592.5 76
79.0178 7701 1
79.0541 20882.7 5
80.0493 14651.6 3
81.0335 28896.8 6
86.9994 4275 1
89.0384 15983.6 3
91.0542 2784802.8 673
92.0495 466154.4 112
93.0573 127687.2 30
93.0699 52392.3 12
94.0651 548125.4 132
95.0491 606214.4 146
96.0442 15602.7 3
103.0543 31934.1 7
105.0335 12944.4 3
105.0447 233655 56
106.0413 250397 60
107.0492 14744.8 3
107.0604 35932 8
108.057 22147.4 5
108.0808 7044.3 1
109.0648 39197.5 9
110.0601 31992.2 7
118.065 11104.5 2
119.0492 23138.7 5
119.0602 17454.2 4
121.0648 4130268.2 999
123.0804 26835.1 6
125.0152 9360.7 2
128.0495 4672.4 1
129.01 15545.4 3
129.0571 5969.3 1
130.065 21354.3 5
135.0915 13719.8 3
136.0519 16190 3
137.0598 9245.1 2
138.0104 13236.6 3
138.0677 16488 3
138.9943 41677.4 10
139.0056 24508.2 5
139.0753 478682.5 115
140.026 15965.8 3
149.0709 93608.4 22
151.0754 913576.2 220
161.0469 8676.3 2
164.0261 406815.1 98
167.0727 5606.5 1
190.0652 7805.1 1
194.0367 37194.6 8
202.0651 66615.2 16
203.0729 205937.7 49
204.0808 170393.3 41
205.089 20522.7 4
206.06 6590.2 1
206.0964 7810.3 1
207.0678 10120.1 2
219.0676 4317.8 1
220.0754 7409.1 1
225.0341 25719.6 6
230.06 13004.6 3
232.0759 19056.2 4
234.0915 18177.5 4
235.0628 286036.4 69
237.034 32961.8 7
238.0417 314680.2 76
239.0494 43830.9 10
240.0571 32719.8 7
241.0645 6338.1 1
242.0365 52793.4 12
247.0863 8653.1 2
248.1185 5829.5 1
253.0283 8610.4 2
254.0366 12354.7 2
263.0365 9373.1 2
265.0526 24929 6
266.0365 44370.2 10
268.0521 12816.1 3
270.0317 82437.5 19
271.0391 39284.6 9
272.0028 12824.4 3
273.0104 34837.3 8
273.0551 5592.8 1
275.1173 32743.5 7
282.0316 4357.9 1
289.0051 6791.9 1
299.015 14682.2 3
299.9972 5833.9 1
305.0005 111516.7 26
309.0784 9344.6 2
317.025 17533.4 4
320.117 5412.7 1
343.04 8128.4 1
345.0558 29487.2 7
//
