ACCESSION: MSBNK-LCSB-LU063006
RECORD_TITLE: SB243213A; 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 630
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 9358
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9357
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: SB243213A
CH$NAME: SB 243213
CH$NAME: 5-methyl-N-[6-(2-methylpyridin-3-yl)oxypyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H19F3N4O2
CH$EXACT_MASS: 428.1460
CH$SMILES: CC1=CC2=C(C=C1C(F)(F)F)N(CC2)C(=O)NC1=CC=C(OC2=CC=CN=C2C)N=C1
CH$IUPAC: InChI=1S/C22H19F3N4O2/c1-13-10-15-7-9-29(18(15)11-17(13)22(23,24)25)21(30)28-16-5-6-20(27-12-16)31-19-4-3-8-26-14(19)2/h3-6,8,10-12H,7,9H2,1-2H3,(H,28,30)
CH$LINK: CAS
200940-23-4
CH$LINK: CHEBI
8980
CH$LINK: KEGG
C11743
CH$LINK: PUBCHEM
CID:443391
CH$LINK: INCHIKEY
ZETBBVYSBABLHL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
391620
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 18.000 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 429.1533
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 26010289.5
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: splash10-0006-8900000000-95dad39d38a0a1fdee9d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 0.82
52.0181 C3H2N+ 1 52.0182 -0.68
53.0022 C3HO+ 1 53.0022 0.45
53.0386 C4H5+ 1 53.0386 -0.07
53.9975 C2NO+ 1 53.9974 1.49
54.0338 C3H4N+ 1 54.0338 -0.99
55.0178 C3H3O+ 1 55.0178 -1.55
55.0542 C4H7+ 1 55.0542 -1.08
56.0131 C2H2NO+ 1 56.0131 -0.3
56.0495 C3H6N+ 1 56.0495 -0.38
64.0181 C4H2N+ 1 64.0182 -1.82
65.0385 C5H5+ 2 65.0386 -0.72
66.0463 C5H6+ 2 66.0464 -1
67.0177 C4H3O+ 1 67.0178 -2.06
67.0416 C4H5N+ 1 67.0417 -1.12
68.0493 C4H6N+ 1 68.0495 -1.93
70.0288 C3H4NO+ 1 70.0287 0.24
74.0963 C4H12N+ 1 74.0964 -2.06
76.0181 C5H2N+ 2 76.0182 -0.67
78.0338 C5H4N+ 2 78.0338 -0.62
79.0416 C5H5N+ 2 79.0417 -0.75
80.0494 C5H6N+ 2 80.0495 -0.88
81.0446 C4H5N2+ 1 81.0447 -1.32
81.0573 C5H7N+ 3 81.0573 0.15
82.0287 C4H4NO+ 2 82.0287 -0.26
83.0491 C5H7O+ 3 83.0491 -0.98
89.0385 C2H4FN3+ 3 89.0384 0.85
90.0338 C6H4N+ 3 90.0338 -0.56
91.0289 C5H3N2+ 2 91.0291 -1.76
91.0415 CH4FN4+ 3 91.0415 0.82
92.0495 C6H6N+ 3 92.0495 -0.26
93.0573 C6H7N+ 3 93.0573 -0.24
95.0364 FH4N4O+ 4 95.0364 0.63
96.0443 C5H6NO+ 4 96.0444 -0.63
104.0494 C7H6N+ 3 104.0495 -0.68
105.0447 C6H5N2+ 2 105.0447 -0.17
106.0287 C6H4NO+ 4 106.0287 -0.15
106.0525 C6H6N2+ 2 106.0525 -0.49
107.0603 C6H7N2+ 2 107.0604 -0.45
108.0443 C6H6NO+ 4 108.0444 -0.43
109.0522 C6H7NO+ 4 109.0522 -0.11
110.06 C6H8NO+ 4 110.06 -0.42
117.0572 C8H7N+ 4 117.0573 -0.7
118.0525 C7H6N2+ 2 118.0525 -0.32
118.0649 C3H7FN4+ 4 118.0649 -0.46
119.0239 C6H3N2O+ 2 119.024 -0.59
119.0604 C7H7N2+ 2 119.0604 -0.15
120.0443 C2H5FN4O+ 4 120.0442 0.64
121.0396 C6H5N2O+ 2 121.0396 -0.51
122.0599 C2H7FN4O+ 4 122.0598 0.58
124.0757 C7H10NO+ 4 124.0757 -0.18
126.0549 C6H8NO2+ 3 126.055 -0.42
128.0494 C4H5FN4+ 4 128.0493 0.69
129.0447 C8H5N2+ 2 129.0447 -0.22
130.0526 C8H6N2+ 2 130.0525 0.62
130.065 C9H8N+ 4 130.0651 -0.69
131.0604 C8H7N2+ 2 131.0604 -0.06
131.0728 C4H8FN4+ 4 131.0728 0.63
132.0681 C8H8N2+ 2 132.0682 -0.73
133.0396 C7H5N2O+ 2 133.0396 -0.52
134.0474 C7H6N2O+ 2 134.0475 -0.61
135.0552 C7H7N2O+ 2 135.0553 -0.93
137.0345 C6H5N2O2+ 1 137.0346 -0.59
140.0705 C2H9FN4O2+ 3 140.0704 0.45
141.0572 C5H6FN4+ 4 141.0571 0.55
142.0525 C9H6N2+ 2 142.0525 -0.07
143.0603 C9H7N2+ 2 143.0604 -0.37
143.0732 C10H9N+ 5 143.073 1.42
144.0443 C9H6NO+ 5 144.0444 -0.63
144.0555 C8H6N3+ 3 144.0556 -1.07
144.0681 C9H8N2+ 2 144.0682 -0.46
145.0396 C8H5N2O+ 2 145.0396 -0.59
145.076 C9H9N2+ 2 145.076 -0.43
146.0469 C8H6N2O+ 2 146.0475 -3.8
147.0552 C8H7N2O+ 2 147.0553 -0.64
151.0501 C7H7N2O2+ 1 151.0502 -0.49
155.0602 C10H7N2+ 2 155.0604 -0.82
156.0681 C10H8N2+ 2 156.0682 -0.89
157.0759 C10H9N2+ 2 157.076 -0.57
158.0474 C9H6N2O+ 2 158.0475 -0.3
158.0586 C8H6N4+ 3 158.0587 -0.89
158.0713 C9H8N3+ 4 158.0713 0.34
158.0837 C10H10N2+ 2 158.0838 -0.64
159.0552 C9H7N2O+ 2 159.0553 -0.66
160.0504 C8H6N3O+ 4 160.0505 -1.09
160.0623 C9H8N2O+ 2 160.0631 -5.02
161.0341 C8H5N2O2+ 2 161.0346 -2.55
165.0658 C8H9N2O2+ 2 165.0659 -0.28
166.0523 C11H6N2+ 2 166.0525 -1.3
167.0604 C11H7N2+ 3 167.0604 0.01
168.0681 C11H8N2+ 3 168.0682 -0.52
169.0758 C11H9N2+ 3 169.076 -1.04
170.0713 C10H8N3+ 5 170.0713 -0.1
171.0552 C10H7N2O+ 2 171.0553 -0.77
171.079 C10H9N3+ 5 171.0791 -0.35
172.0629 C10H8N2O+ 2 172.0631 -1.28
172.0868 C10H10N3+ 4 172.0869 -0.87
173.0582 C9H7N3O+ 4 173.0584 -0.71
173.0708 C10H9N2O+ 2 173.0709 -1.08
175.0503 C9H7N2O2+ 2 175.0502 0.32
181.0633 C11H7N3+ 5 181.0634 -0.69
182.0477 C11H6N2O+ 2 182.0475 1.37
182.0711 C11H8N3+ 5 182.0713 -0.84
183.0552 C11H7N2O+ 2 183.0553 -0.29
184.0631 C11H8N2O+ 2 184.0631 -0.35
185.0582 C10H7N3O+ 4 185.0584 -1.14
185.0707 C11H9N2O+ 2 185.0709 -1.32
186.0663 C10H8N3O+ 4 186.0662 0.69
187.0498 C10H7N2O2+ 2 187.0502 -2.28
198.066 C11H8N3O+ 4 198.0662 -1.02
199.0741 C11H9N3O+ 4 199.074 0.39
200.0815 C11H10N3O+ 4 200.0818 -1.5
201.0655 C11H9N2O2+ 2 201.0659 -1.74
209.0583 C12H7N3O+ 4 209.0584 -0.26
210.0661 C12H8N3O+ 4 210.0662 -0.6
211.0501 C12H7N2O2+ 2 211.0502 -0.39
211.0736 C12H9N3O+ 4 211.074 -2.16
226.0609 C12H8N3O2+ 4 226.0611 -0.98
227.0685 C12H9N3O2+ 4 227.0689 -2.03
228.0766 C12H10N3O2+ 4 228.0768 -0.65
PK$NUM_PEAK: 120
PK$PEAK: m/z int. rel.int.
51.023 11755.4 2
52.0181 16709.7 2
53.0022 59004.8 10
53.0386 147530.7 25
53.9975 9557.9 1
54.0338 40768.2 7
55.0178 34062 5
55.0542 17825.7 3
56.0131 42723.5 7
56.0495 21305.9 3
64.0181 41247.6 7
65.0385 3226484.5 564
66.0463 534549.8 93
67.0177 13396.6 2
67.0416 241951.5 42
68.0493 20711.1 3
70.0288 6730.8 1
74.0963 7478.3 1
76.0181 98047.1 17
78.0338 1688577.5 295
79.0416 42149.3 7
80.0494 870183.2 152
81.0446 23269.7 4
81.0573 146073 25
82.0287 337212.3 59
83.0491 14516.4 2
89.0385 21539 3
90.0338 135765.2 23
91.0289 20692.7 3
91.0415 19017.8 3
92.0495 2398089.2 419
93.0573 5708851 999
95.0364 19283.9 3
96.0443 295431.6 51
104.0494 112334.9 19
105.0447 1117608 195
106.0287 266000.3 46
106.0525 343013.1 60
107.0603 15892.7 2
108.0443 527808.2 92
109.0522 246977.4 43
110.06 2280833 399
117.0572 190903.5 33
118.0525 49086.1 8
118.0649 56396.5 9
119.0239 168179.8 29
119.0604 387238.6 67
120.0443 23774.1 4
121.0396 372661.1 65
122.0599 10649.3 1
124.0757 66135.8 11
126.0549 207240 36
128.0494 95893.1 16
129.0447 79316.9 13
130.0526 71730.1 12
130.065 162160.6 28
131.0604 142397.7 24
131.0728 43411.1 7
132.0681 86382.7 15
133.0396 859645.5 150
134.0474 623871.9 109
135.0552 66265.9 11
137.0345 542485.6 94
140.0705 10260.1 1
141.0572 169104.8 29
142.0525 69345 12
143.0603 82237.8 14
143.0732 10070.9 1
144.0443 12391.9 2
144.0555 25391.3 4
144.0681 24769.3 4
145.0396 63979.1 11
145.076 205826.5 36
146.0469 7306.9 1
147.0552 638356.3 111
151.0501 3162745.5 553
155.0602 758466.4 132
156.0681 515597.8 90
157.0759 202110.5 35
158.0474 246636 43
158.0586 32597.7 5
158.0713 31671.2 5
158.0837 65552.9 11
159.0552 103726.8 18
160.0504 68489.8 11
160.0623 10677.3 1
161.0341 10082.6 1
165.0658 200129.5 35
166.0523 21776.6 3
167.0604 53898.8 9
168.0681 544819.2 95
169.0758 47378.9 8
170.0713 55869.1 9
171.0552 154364.1 27
171.079 95680.2 16
172.0629 25547.6 4
172.0868 225606.9 39
173.0582 19385.5 3
173.0708 103212.5 18
175.0503 14174.6 2
181.0633 98686.9 17
182.0477 45103.2 7
182.0711 106353.4 18
183.0552 345315.8 60
184.0631 67513.1 11
185.0582 95763.7 16
185.0707 107400.3 18
186.0663 31867.9 5
187.0498 9290.9 1
198.066 50704.4 8
199.0741 44184.6 7
200.0815 109137.9 19
201.0655 17635.5 3
209.0583 104026.3 18
210.0661 513289.2 89
211.0501 106488 18
211.0736 26709.3 4
226.0609 17038.5 2
227.0685 7521.3 1
228.0766 228060.9 39
//
