ACCESSION: MSBNK-LCSB-LU063005
RECORD_TITLE: SB243213A; 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 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 9390
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9387
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 18.000 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 35404417
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: splash10-0gvo-4910000000-b5d922cd46d3866cd29d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.72
52.0181 C3H2N+ 1 52.0182 -0.76
53.0022 C3HO+ 1 53.0022 -0.2
53.0386 C4H5+ 1 53.0386 -0.07
53.9973 C2NO+ 1 53.9974 -1.76
54.0338 C3H4N+ 1 54.0338 0.42
55.0178 C3H3O+ 1 55.0178 -0.24
55.0543 C4H7+ 1 55.0542 0.86
56.0131 C2H2NO+ 1 56.0131 -0.09
56.0493 C3H6N+ 1 56.0495 -2.96
64.0181 C4H2N+ 1 64.0182 -0.98
65.0385 C5H5+ 2 65.0386 -0.96
66.0463 C5H6+ 2 66.0464 -1.12
67.0178 C4H3O+ 1 67.0178 -0.01
67.0416 C4H5N+ 1 67.0417 -0.66
68.0494 C4H6N+ 1 68.0495 -0.59
70.0286 C3H4NO+ 1 70.0287 -2.05
74.0963 C4H12N+ 1 74.0964 -1.54
76.0181 C5H2N+ 2 76.0182 -0.87
78.0338 C5H4N+ 2 78.0338 -0.82
79.0416 C5H5N+ 2 79.0417 -0.94
80.0494 C5H6N+ 2 80.0495 -0.97
81.0448 C4H5N2+ 2 81.0447 0.75
81.0572 C5H7N+ 2 81.0573 -1.08
82.0287 C4H4NO+ 1 82.0287 -1.1
83.0491 C5H7O+ 3 83.0491 -0.33
89.0383 C2H4FN3+ 2 89.0384 -0.86
91.0288 C5H3N2+ 1 91.0291 -2.94
91.0415 CH4FN4+ 3 91.0415 0.57
92.0494 C6H6N+ 3 92.0495 -0.43
93.0573 C6H7N+ 3 93.0573 -0.4
94.0286 FH3N4O+ 4 94.0285 0.95
96.0443 C5H6NO+ 4 96.0444 -0.87
104.0495 C7H6N+ 3 104.0495 -0.09
105.0447 C6H5N2+ 2 105.0447 -0.46
106.0287 C6H4NO+ 4 106.0287 -0.66
106.0525 C6H6N2+ 2 106.0525 -0.71
107.0604 C6H7N2+ 2 107.0604 0.47
108.0443 C6H6NO+ 4 108.0444 -0.78
109.0522 C6H7NO+ 4 109.0522 -0.11
110.06 C6H8NO+ 4 110.06 -0.63
112.0642 C2H9FN2O2+ 2 112.0643 -0.92
117.0572 C8H7N+ 4 117.0573 -0.77
118.0525 C7H6N2+ 2 118.0525 -0.38
119.0239 C6H3N2O+ 2 119.024 -0.53
119.0603 C7H7N2+ 2 119.0604 -0.66
120.0442 C2H5FN4O+ 4 120.0442 0.39
121.0395 C6H5N2O+ 2 121.0396 -0.83
122.0598 C2H7FN4O+ 4 122.0598 -0.67
124.0757 C7H10NO+ 4 124.0757 0.13
126.0549 C6H8NO2+ 3 126.055 -0.48
128.0492 C4H5FN4+ 4 128.0493 -0.74
129.0447 C8H5N2+ 2 129.0447 0.13
130.0527 C8H6N2+ 2 130.0525 1.44
130.0652 C9H8N+ 4 130.0651 0.25
131.0604 C8H7N2+ 2 131.0604 0.17
131.0728 C4H8FN4+ 4 131.0728 0.74
132.0681 C8H8N2+ 2 132.0682 -0.73
133.0396 C7H5N2O+ 2 133.0396 -0.64
134.0474 C7H6N2O+ 2 134.0475 -0.73
135.0553 C7H7N2O+ 2 135.0553 -0.02
137.0345 C6H5N2O2+ 1 137.0346 -0.47
140.0495 C10H6N+ 4 140.0495 0.2
140.0706 C7H10NO2+ 3 140.0706 0.23
141.0571 C5H6FN4+ 4 141.0571 0.33
142.0525 C9H6N2+ 2 142.0525 -0.07
143.0603 C9H7N2+ 2 143.0604 -0.59
143.0731 C10H9N+ 4 143.073 0.89
144.0447 C9H6NO+ 5 144.0444 2.34
144.0557 C8H6N3+ 3 144.0556 0.41
144.0682 C9H8N2+ 2 144.0682 0.07
145.0397 C8H5N2O+ 2 145.0396 0.15
145.0759 C9H9N2+ 2 145.076 -0.64
146.0473 C8H6N2O+ 2 146.0475 -0.88
146.0599 C4H7FN4O+ 5 146.0598 0.58
147.0552 C8H7N2O+ 2 147.0553 -0.64
151.0501 C7H7N2O2+ 1 151.0502 -0.69
153.0542 C6H7N3O2+ 2 153.0533 5.76
155.0602 C10H7N2+ 2 155.0604 -0.91
156.0681 C10H8N2+ 2 156.0682 -0.79
157.0759 C10H9N2+ 2 157.076 -0.76
158.0474 C9H6N2O+ 2 158.0475 -0.59
158.0593 C8H6N4+ 5 158.0587 3.55
158.0712 C9H8N3+ 4 158.0713 -0.43
158.0835 C10H10N2+ 2 158.0838 -2.47
159.0552 C9H7N2O+ 2 159.0553 -0.37
160.0505 C8H6N3O+ 4 160.0505 -0.52
160.0628 C9H8N2O+ 2 160.0631 -2.16
161.0345 C8H5N2O2+ 1 161.0346 -0.08
162.0711 C5H8F2N4+ 4 162.0712 -0.14
163.0502 C8H7N2O2+ 2 163.0502 -0.32
165.0658 C8H9N2O2+ 2 165.0659 -0.56
166.0524 C11H6N2+ 3 166.0525 -0.93
167.0603 C11H7N2+ 3 167.0604 -0.36
168.0681 C11H8N2+ 3 168.0682 -0.88
169.0524 C11H7NO+ 5 169.0522 0.89
169.0758 C11H9N2+ 3 169.076 -1.22
170.0711 C10H8N3+ 4 170.0713 -1
171.0552 C10H7N2O+ 2 171.0553 -0.77
171.0789 C10H9N3+ 4 171.0791 -1.24
172.0502 C9H6N3O+ 4 172.0505 -2.15
172.0631 C10H8N2O+ 2 172.0631 -0.03
172.0868 C10H10N3+ 4 172.0869 -0.95
173.0586 C9H7N3O+ 4 173.0584 1.23
173.0708 C10H9N2O+ 2 173.0709 -0.81
175.0508 C9H7N2O2+ 1 175.0502 3.29
181.063 C11H7N3+ 3 181.0634 -2.46
182.0476 C11H6N2O+ 2 182.0475 0.62
182.0711 C11H8N3+ 5 182.0713 -0.92
183.0553 C11H7N2O+ 2 183.0553 -0.2
184.0632 C11H8N2O+ 2 184.0631 0.56
184.087 C11H10N3+ 5 184.0869 0.37
185.0584 C10H7N3O+ 4 185.0584 0.26
185.0709 C11H9N2O+ 2 185.0709 -0.24
186.0661 C10H8N3O+ 4 186.0662 -0.62
186.0785 C11H10N2O+ 2 186.0788 -1.45
187.0502 C10H7N2O2+ 2 187.0502 -0.08
187.0593 C9H8F3N+ 3 187.0603 -5.54
198.0658 C11H8N3O+ 4 198.0662 -2.1
199.0504 C11H7N2O2+ 2 199.0502 0.8
199.074 C11H9N3O+ 4 199.074 0.08
200.0817 C11H10N3O+ 4 200.0818 -0.73
201.0657 C11H9N2O2+ 2 201.0659 -0.52
209.0582 C12H7N3O+ 4 209.0584 -0.92
210.0661 C12H8N3O+ 4 210.0662 -0.6
211.05 C12H7N2O2+ 2 211.0502 -0.76
211.0739 C12H9N3O+ 4 211.074 -0.49
226.0607 C12H8N3O2+ 4 226.0611 -1.59
227.069 C12H9N3O2+ 4 227.0689 0.33
228.0766 C12H10N3O2+ 4 228.0768 -0.79
PK$NUM_PEAK: 130
PK$PEAK: m/z int. rel.int.
51.023 11592.7 1
52.0181 8359.9 1
53.0022 35666.4 5
53.0386 87654.6 14
53.9973 8637.6 1
54.0338 21522.2 3
55.0178 23488.9 3
55.0543 8312.2 1
56.0131 12021.8 1
56.0493 15668.7 2
64.0181 15709.2 2
65.0385 2197892.5 356
66.0463 204888.5 33
67.0178 12248 1
67.0416 100137.2 16
68.0494 27610.6 4
70.0286 8163.1 1
74.0963 7402.1 1
76.0181 26359 4
78.0338 881609.8 143
79.0416 18086.3 2
80.0494 809043.4 131
81.0448 11434.2 1
81.0572 54163.1 8
82.0287 181801.1 29
83.0491 9427.3 1
89.0383 9606.7 1
91.0288 7476.4 1
91.0415 8007.9 1
92.0494 2862307 464
93.0573 6151148.5 999
94.0286 69431 11
96.0443 131643 21
104.0495 41659.8 6
105.0447 690346.9 112
106.0287 177730.2 28
106.0525 200511.8 32
107.0604 18831.2 3
108.0443 643302.9 104
109.0522 205782.3 33
110.06 4911816 797
112.0642 11802.9 1
117.0572 134362.8 21
118.0525 36910.9 5
119.0239 82862.3 13
119.0603 239301.8 38
120.0442 17743.8 2
121.0395 593017.6 96
122.0598 8046.6 1
124.0757 142298.8 23
126.0549 499866.2 81
128.0492 38424.9 6
129.0447 17910.7 2
130.0527 21871.1 3
130.0652 118685.3 19
131.0604 93946.1 15
131.0728 27952.8 4
132.0681 47829.3 7
133.0396 1541896 250
134.0474 920556.5 149
135.0553 85058.5 13
137.0345 448259.2 72
140.0495 44193.3 7
140.0706 31722 5
141.0571 104680.8 17
142.0525 35376.5 5
143.0603 67668 10
143.0731 17893 2
144.0447 7816.2 1
144.0557 14286.5 2
144.0682 14668.2 2
145.0397 59066.2 9
145.0759 154097 25
146.0473 9333.3 1
146.0599 24979.1 4
147.0552 1016584.6 165
151.0501 6002597 974
153.0542 12511.6 2
155.0602 571414 92
156.0681 476210.2 77
157.0759 358569.6 58
158.0474 182552 29
158.0593 47367.8 7
158.0712 44061.9 7
158.0835 69696.8 11
159.0552 184315 29
160.0505 139813.2 22
160.0628 27858.5 4
161.0345 47275.7 7
162.0711 8695.9 1
163.0502 7630.8 1
165.0658 415450.9 67
166.0524 13550.6 2
167.0603 63221.1 10
168.0681 433465.9 70
169.0524 12553.5 2
169.0758 58946.4 9
170.0711 26887.4 4
171.0552 140627.5 22
171.0789 69684 11
172.0502 43810.7 7
172.0631 31130.2 5
172.0868 465851.4 75
173.0586 47539.2 7
173.0708 219725.5 35
175.0508 13710.6 2
181.063 55586.9 9
182.0476 17867.9 2
182.0711 153931.8 24
183.0553 589035.9 95
184.0632 97912.1 15
184.087 10371.4 1
185.0584 133603.1 21
185.0709 209665.7 34
186.0661 66154.5 10
186.0785 22431.7 3
187.0502 28839.4 4
187.0593 15656 2
198.0658 66096.2 10
199.0504 7355 1
199.074 104533.5 16
200.0817 578401.9 93
201.0657 42718.1 6
209.0582 101664.5 16
210.0661 1036138.8 168
211.05 268061.4 43
211.0739 79268.1 12
226.0607 21275.3 3
227.069 26863.2 4
228.0766 2182032.2 354
//
