ACCESSION: MSBNK-LCSB-LU022304
RECORD_TITLE: SSR126768; 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 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 9723
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9721
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 6754640.25
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: splash10-0fkc-3910000000-a01a818ac8b6fd5a1ea1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.71
52.0309 C4H4+ 1 52.0308 2.01
53.0386 C4H5+ 1 53.0386 1.11
55.0179 C3H3O+ 2 55.0178 0.33
65.0385 C5H5+ 1 65.0386 -0.42
67.0542 C5H7+ 1 67.0542 -0.3
77.0384 C6H5+ 1 77.0386 -2.37
78.0464 C6H6+ 1 78.0464 0.07
79.0543 C6H7+ 1 79.0542 0.4
80.0494 C5H6N+ 1 80.0495 -0.64
81.0335 C5H5O+ 2 81.0335 0.04
89.0384 C7H5+ 1 89.0386 -2.36
91.0543 C7H7+ 1 91.0542 0.5
92.0495 C6H6N+ 1 92.0495 0.21
93.0574 C6H7N+ 1 93.0573 0.64
93.0701 C7H9+ 1 93.0699 1.93
94.0652 C6H8N+ 1 94.0651 0.49
95.0492 C6H7O+ 3 95.0491 0.26
96.0443 C5H6NO+ 2 96.0444 -1.11
103.0543 C8H7+ 1 103.0542 0.92
105.0448 C6H5N2+ 1 105.0447 0.38
106.0414 C7H6O+ 3 106.0413 0.52
107.0493 C7H7O+ 3 107.0491 1.05
107.0605 C6H7N2+ 1 107.0604 1.6
108.057 C7H8O+ 3 108.057 0.73
108.0809 C7H10N+ 1 108.0808 1.31
109.0648 C7H9O+ 3 109.0648 0.27
110.0601 C6H8NO+ 2 110.06 0.4
118.0652 C8H8N+ 1 118.0651 0.55
119.0492 C8H7O+ 3 119.0491 0.25
119.0605 C7H7N2+ 3 119.0604 1.38
121.0648 C8H9O+ 3 121.0648 0.25
123.0804 C8H11O+ 3 123.0804 -0.19
129.0103 C6H6ClO+ 3 129.0102 1.26
130.065 C9H8N+ 2 130.0651 -1.05
135.0916 C8H11N2+ 3 135.0917 -0.54
136.052 C8H8O2+ 4 136.0519 0.8
136.0997 C8H12N2+ 3 136.0995 1.5
137.0599 C8H9O2+ 4 137.0597 1.15
138.0104 C7H5ClN+ 3 138.0105 -0.56
138.0676 C8H10O2+ 4 138.0675 0.72
138.9946 C7H4ClO+ 3 138.9945 0.71
139.0754 C8H11O2+ 4 139.0754 0.3
140.0261 C7H7ClN+ 3 140.0262 -0.19
149.071 C8H9N2O+ 4 149.0709 0.53
151.0754 C9H11O2+ 6 151.0754 0.37
153.01 C8H6ClO+ 5 153.0102 -0.82
153.091 C9H13O2+ 6 153.091 -0.09
161.0471 C9H7NO2+ 6 161.0471 -0.13
164.0262 C9H7ClN+ 4 164.0262 0.13
177.0102 C10H6ClO+ 5 177.0102 0.11
194.0369 C10H9ClNO+ 6 194.0367 0.99
202.0651 C15H8N+ 4 202.0651 -0.22
203.073 C15H9N+ 4 203.073 0.18
204.0808 C15H10N+ 4 204.0808 0.36
205.0889 C15H11N+ 4 205.0886 1.43
207.068 C14H9NO+ 6 207.0679 0.62
214.0422 C13H9ClN+ 5 214.0418 1.68
225.034 C14H8ClN+ 5 225.034 0.29
229.076 C16H9N2+ 6 229.076 0.1
230.0602 C16H8NO+ 6 230.06 0.81
235.0628 C15H9NO2+ 6 235.0628 0.23
237.0341 C15H8ClN+ 5 237.034 0.42
238.0418 C15H9ClN+ 5 238.0418 -0.01
239.0497 C15H10ClN+ 5 239.0496 0.2
240.0574 C15H11ClN+ 5 240.0575 -0.16
242.0367 C14H9ClNO+ 6 242.0367 0.11
248.1186 C16H14N3+ 7 248.1182 1.5
253.0284 C18H5O2+ 7 253.0284 -0.09
254.0366 C15H9ClNO+ 6 254.0367 -0.55
263.0367 C19H5NO+ 6 263.0366 0.37
264.0449 C16H9ClN2+ 6 264.0449 0.22
265.0529 C16H10ClN2+ 6 265.0527 0.87
266.0368 C16H9ClNO+ 6 266.0367 0.16
268.0525 C16H11ClNO+ 6 268.0524 0.65
269.0603 C16H12ClNO+ 6 269.0602 0.27
270.0316 C15H9ClNO2+ 7 270.0316 -0.07
273.0106 C15H9Cl2N+ 6 273.0107 -0.34
273.0549 C15H12ClNO2+ 7 273.0551 -0.75
274.0187 C15H10Cl2N+ 5 274.0185 0.62
275.1179 C18H15N2O+ 8 275.1179 0.14
282.0317 C16H9ClNO2+ 7 282.0316 0.34
295.0635 C14H15Cl2N3+ 6 295.0638 -0.79
299.0151 C16H9Cl2N2+ 5 299.0137 4.58
299.9975 C16H8Cl2NO+ 8 299.9977 -0.75
302.0132 C16H10Cl2NO+ 8 302.0134 -0.51
304.0285 C19H9ClO2+ 8 304.0286 -0.18
305.0006 C15H9Cl2NO2+ 7 305.0005 0.42
309.0784 C21H11NO2+ 7 309.0784 -0.17
310.0863 C21H12NO2+ 7 310.0863 0.19
311.0945 C18H16ClN2O+ 7 311.0946 -0.13
320.0238 C16H12Cl2NO2+ 8 320.024 -0.5
320.1173 C18H21ClO3+ 8 320.1174 -0.11
343.0397 C18H13Cl2N2O+ 7 343.0399 -0.6
345.0559 C18H15Cl2N2O+ 7 345.0556 0.85
357.0778 C25H11NO2+ 7 357.0784 -1.64
436.0976 C24H20Cl2N3O+ 7 436.0978 -0.41
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
51.0229 4457.9 1
52.0309 5441.3 1
53.0386 79479 20
55.0179 21227.3 5
65.0385 180627.6 46
67.0542 40278.4 10
77.0384 30297.3 7
78.0464 86583.6 22
79.0543 12872.2 3
80.0494 3967 1
81.0335 11711.5 3
89.0384 5776.2 1
91.0543 1246387.2 321
92.0495 469693.2 121
93.0574 76449.9 19
93.0701 34853.9 8
94.0652 737777.8 190
95.0492 254106.1 65
96.0443 7261.9 1
103.0543 17285.8 4
105.0448 98412.7 25
106.0414 102217.7 26
107.0493 6330.4 1
107.0605 27765.6 7
108.057 18429.7 4
108.0809 4953.1 1
109.0648 22736.5 5
110.0601 28152.3 7
118.0652 11582.8 2
119.0492 38325.6 9
119.0605 12285.2 3
121.0648 3877595 999
123.0804 55603.6 14
129.0103 7420.3 1
130.065 16336.7 4
135.0916 35056.2 9
136.052 29636.1 7
136.0997 6029.2 1
137.0599 23564.5 6
138.0104 11066 2
138.0676 30410.9 7
138.9946 81713.2 21
139.0754 906227.1 233
140.0261 12025.7 3
149.071 165509.1 42
151.0754 3310318 852
153.01 7102.8 1
153.091 9134.2 2
161.0471 8414.8 2
164.0262 375731.6 96
177.0102 4351.1 1
194.0369 39655.1 10
202.0651 31715.7 8
203.073 63807.4 16
204.0808 67769.5 17
205.0889 7356.7 1
207.068 7710 1
214.0422 4111 1
225.034 8309.3 2
229.076 11590.8 2
230.0602 34576.2 8
235.0628 109431.1 28
237.0341 9990 2
238.0418 295372.1 76
239.0497 36082 9
240.0574 42938 11
242.0367 145249.8 37
248.1186 4276.2 1
253.0284 20392.8 5
254.0366 8309.8 2
263.0367 4837.9 1
264.0449 7431.2 1
265.0529 41805.2 10
266.0368 209421.3 53
268.0525 37795 9
269.0603 12918.4 3
270.0316 225228.1 58
273.0106 29245 7
273.0549 14581.3 3
274.0187 62574.1 16
275.1179 54265.9 13
282.0317 10675.8 2
295.0635 17131.3 4
299.0151 18880.2 4
299.9975 28686.5 7
302.0132 40403.5 10
304.0285 13718.2 3
305.0006 85277 21
309.0784 18633 4
310.0863 5156.1 1
311.0945 47089.4 12
320.0238 7312.4 1
320.1173 4924.4 1
343.0397 8337.5 2
345.0559 108043.5 27
357.0778 5816.9 1
436.0976 7140.8 1
//
