ACCESSION: MSBNK-LCSB-LU022306
RECORD_TITLE: SSR126768; 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 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 9674
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9672
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 7703668.125
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: splash10-006x-9410000000-b0465655084509816aed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0153 C4H2+ 1 50.0151 3.56
51.023 C4H3+ 1 51.0229 0.63
52.0308 C4H4+ 1 52.0308 0.47
53.0386 C4H5+ 1 53.0386 0.1
55.0178 C3H3O+ 2 55.0178 -0.5
63.0228 C5H3+ 1 63.0229 -1.49
65.0385 C5H5+ 1 65.0386 -0.77
67.0542 C5H7+ 1 67.0542 -0.76
77.0385 C6H5+ 1 77.0386 -0.98
78.0463 C6H6+ 1 78.0464 -0.71
79.0178 C5H3O+ 2 79.0178 -0.17
79.0541 C6H7+ 1 79.0542 -1.34
80.0494 C5H6N+ 1 80.0495 -0.92
81.0335 C5H5O+ 2 81.0335 -0.33
81.0698 C6H9+ 1 81.0699 -0.63
86.9996 C4H4Cl+ 1 86.9996 -0.36
89.0385 C7H5+ 1 89.0386 -0.56
91.0542 C7H7+ 1 91.0542 -0.34
92.0494 C6H6N+ 1 92.0495 -0.7
93.0573 C6H7N+ 1 93.0573 -0.18
93.0698 C7H9+ 1 93.0699 -0.37
94.0651 C6H8N+ 1 94.0651 -0.15
95.0491 C6H7O+ 3 95.0491 -0.46
96.0443 C5H6NO+ 2 96.0444 -0.8
103.0542 C8H7+ 1 103.0542 -0.04
105.0336 C7H5O+ 3 105.0335 1.28
105.0447 C6H5N2+ 1 105.0447 -0.34
106.0413 C7H6O+ 3 106.0413 -0.35
107.0491 C7H7O+ 3 107.0491 -0.16
107.0604 C6H7N2+ 1 107.0604 0.38
108.0571 C7H8O+ 3 108.057 1.15
108.0807 C7H10N+ 1 108.0808 -0.74
109.0649 C7H9O+ 3 109.0648 1.04
110.06 C6H8NO+ 2 110.06 -0.37
118.0651 C8H8N+ 1 118.0651 -0.54
119.0489 C8H7O+ 3 119.0491 -1.93
119.0605 C7H7N2+ 3 119.0604 1.25
121.0647 C8H9O+ 3 121.0648 -0.51
123.0804 C8H11O+ 3 123.0804 -0.68
125.0152 C7H6Cl+ 2 125.0153 -0.4
128.0494 C9H6N+ 2 128.0495 -0.76
129.0098 C6H6ClO+ 5 129.0102 -2.76
129.057 C9H7N+ 3 129.0573 -2.15
130.0649 C9H8N+ 2 130.0651 -1.64
136.0516 C8H8O2+ 5 136.0519 -1.78
138.0107 C7H5ClN+ 2 138.0105 1.76
138.9946 C7H4ClO+ 3 138.9945 0.27
139.0057 C6H4ClN2+ 3 139.0058 -0.41
139.0753 C8H11O2+ 4 139.0754 -0.47
140.0261 C7H7ClN+ 3 140.0262 -0.51
149.0708 C8H9N2O+ 5 149.0709 -0.7
151.0753 C9H11O2+ 6 151.0754 -0.54
159.068 C10H9NO+ 5 159.0679 0.93
164.026 C9H7ClN+ 4 164.0262 -0.8
167.0729 C12H9N+ 3 167.073 -0.22
176.0621 C14H8+ 3 176.0621 0.52
190.0651 C14H8N+ 4 190.0651 -0.21
194.0365 C10H9ClNO+ 6 194.0367 -0.97
201.057 C15H7N+ 4 201.0573 -1.61
202.0649 C15H8N+ 4 202.0651 -0.97
203.0729 C15H9N+ 4 203.073 -0.42
204.0807 C15H10N+ 4 204.0808 -0.46
205.0887 C15H11N+ 4 205.0886 0.53
206.0598 C14H8NO+ 6 206.06 -1.25
206.0963 C15H12N+ 4 206.0964 -0.48
219.0677 C15H9NO+ 6 219.0679 -0.87
220.0754 C15H10NO+ 6 220.0757 -1.12
224.0266 C14H7ClN+ 5 224.0262 2.18
225.0337 C14H8ClN+ 5 225.034 -1.06
226.0414 C17H6O+ 5 226.0413 0.38
229.076 C16H9N2+ 6 229.076 -0.3
232.0758 C16H10NO+ 6 232.0757 0.52
234.091 C16H12NO+ 6 234.0913 -1.39
235.0626 C15H9NO2+ 6 235.0628 -0.61
237.0342 C15H8ClN+ 5 237.034 0.74
238.0416 C15H9ClN+ 5 238.0418 -0.84
239.0495 C15H10ClN+ 5 239.0496 -0.43
240.057 C18H8O+ 6 240.057 0.16
242.0365 C14H9ClNO+ 6 242.0367 -0.77
247.0863 C9H21Cl2O3+ 8 247.0862 0.19
254.0367 C15H9ClNO+ 6 254.0367 0
265.0523 C19H7NO+ 6 265.0522 0.29
268.0516 C19H8O2+ 8 268.0519 -0.94
270.0319 C15H9ClNO2+ 6 270.0316 0.83
271.0388 C18H7O3+ 7 271.039 -0.57
272.0031 C15H8Cl2N+ 5 272.0028 0.81
274.0183 C15H10Cl2N+ 6 274.0185 -0.6
275.1171 C11H25Cl2O3+ 8 275.1175 -1.54
293.1072 C21H13N2+ 7 293.1073 -0.46
295.0639 C14H15Cl2N3+ 6 295.0638 0.35
299.0138 C16H9Cl2N2+ 6 299.0137 0.39
305.0002 C15H9Cl2NO2+ 7 305.0005 -0.78
317.0241 C16H11Cl2N2O+ 7 317.0243 -0.7
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
50.0153 5037 1
51.023 9357.8 2
52.0308 5324.4 1
53.0386 297501.3 81
55.0178 88700.3 24
63.0228 15009.4 4
65.0385 1002530.4 276
67.0542 95684.9 26
77.0385 138365.6 38
78.0463 907050.2 249
79.0178 10401.5 2
79.0541 28528.2 7
80.0494 27959.2 7
81.0335 36082 9
81.0698 4438.1 1
86.9996 5421.9 1
89.0385 33808.6 9
91.0542 3624790.2 999
92.0494 316366.8 87
93.0573 156123.8 43
93.0698 51262.9 14
94.0651 293847.5 80
95.0491 891852.2 245
96.0443 21710.1 5
103.0542 38690.8 10
105.0336 35651.5 9
105.0447 357059.5 98
106.0413 361779.2 99
107.0491 23717 6
107.0604 29741.3 8
108.0571 19200.6 5
108.0807 6031.5 1
109.0649 24416 6
110.06 35421.9 9
118.0651 7508.9 2
119.0489 6923.1 1
119.0605 14435.6 3
121.0647 2249623 620
123.0804 12092.5 3
125.0152 12056.4 3
128.0494 12485.8 3
129.0098 21341.3 5
129.057 5028 1
130.0649 16615.1 4
136.0516 4009.3 1
138.0107 4586.3 1
138.9946 9583.4 2
139.0057 29714.4 8
139.0753 110209.3 30
140.0261 14400.1 3
149.0708 25575 7
151.0753 152059.1 41
159.068 11026.4 3
164.026 351115.6 96
167.0729 3972 1
176.0621 19032.4 5
190.0651 21568.8 5
194.0365 14636.5 4
201.057 21011.6 5
202.0649 76335.2 21
203.0729 328452.3 90
204.0807 206947 57
205.0887 25534.2 7
206.0598 4949.2 1
206.0963 7622.6 2
219.0677 6555.1 1
220.0754 17503.4 4
224.0266 6405.2 1
225.0337 25264.4 6
226.0414 6321.3 1
229.076 22476.8 6
232.0758 5858.9 1
234.091 6062.9 1
235.0626 245676.2 67
237.0342 48157 13
238.0416 278911.3 76
239.0495 21742.3 5
240.057 16717.9 4
242.0365 5831.2 1
247.0863 8612.3 2
254.0367 9085.9 2
265.0523 12690.6 3
268.0516 5213.2 1
270.0319 10462.9 2
271.0388 35865.3 9
272.0031 10768.6 2
274.0183 10211.4 2
275.1171 6587.9 1
293.1072 6159.7 1
295.0639 3850 1
299.0138 8132.9 2
305.0002 51490.4 14
317.0241 10174.2 2
//
