ACCESSION: MSBNK-LCSB-LU063004
RECORD_TITLE: SB243213A; 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 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 9396
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9395
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 18.000 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 32586942.90625
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: splash10-01t9-3960000000-c7acaf9083a46da05268
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -1.58
65.0385 C5H5+ 2 65.0386 -0.84
66.0464 C5H6+ 2 66.0464 -0.77
67.0415 C4H5N+ 1 67.0417 -2.03
68.0494 C4H6N+ 1 68.0495 -0.92
78.0338 C5H4N+ 2 78.0338 -0.62
80.0494 C5H6N+ 3 80.0495 -0.59
82.0286 C4H4NO+ 2 82.0287 -1.47
90.0338 C6H4N+ 3 90.0338 0.2
92.0494 C6H6N+ 3 92.0495 -0.35
93.0573 C6H7N+ 3 93.0573 -0.16
94.0286 FH3N4O+ 4 94.0285 0.95
96.0443 C5H6NO+ 4 96.0444 -0.48
105.0447 C6H5N2+ 2 105.0447 -0.03
106.0525 C6H6N2+ 2 106.0525 -0.28
108.0444 C6H6NO+ 4 108.0444 -0.29
109.0521 C6H7NO+ 4 109.0522 -0.6
110.06 C6H8NO+ 4 110.06 -0.42
112.0641 C2H9FN2O2+ 2 112.0643 -0.99
119.0239 C6H3N2O+ 2 119.024 -0.72
119.0603 C7H7N2+ 2 119.0604 -0.41
121.0396 C6H5N2O+ 2 121.0396 -0.51
124.0757 C7H10NO+ 4 124.0757 -0.3
126.0549 C6H8NO2+ 3 126.055 -0.54
130.0652 C9H8N+ 4 130.0651 0.48
131.0605 C8H7N2+ 2 131.0604 1.22
132.0682 C8H8N2+ 2 132.0682 0.31
133.0396 C7H5N2O+ 2 133.0396 -0.41
134.0474 C7H6N2O+ 2 134.0475 -0.73
135.0553 C7H7N2O+ 2 135.0553 -0.13
137.0345 C6H5N2O2+ 1 137.0346 -0.47
140.0495 C10H6N+ 4 140.0495 0.09
140.0704 C2H9FN4O2+ 3 140.0704 0.24
143.0602 C9H7N2+ 2 143.0604 -0.91
145.0396 C8H5N2O+ 2 145.0396 0.05
145.0759 C9H9N2+ 2 145.076 -0.54
147.0552 C8H7N2O+ 2 147.0553 -0.44
151.0501 C7H7N2O2+ 1 151.0502 -0.49
155.0603 C10H7N2+ 2 155.0604 -0.32
156.0681 C10H8N2+ 2 156.0682 -0.89
157.076 C10H9N2+ 3 157.076 -0.37
158.0475 C9H6N2O+ 2 158.0475 0.19
158.0837 C10H10N2+ 2 158.0838 -1.12
159.0553 C9H7N2O+ 2 159.0553 -0.08
160.0507 C8H6N3O+ 4 160.0505 0.72
161.0346 C8H5N2O2+ 1 161.0346 0.01
163.0499 C8H7N2O2+ 2 163.0502 -1.73
165.0658 C8H9N2O2+ 2 165.0659 -0.19
167.0607 C11H7N2+ 3 167.0604 2.2
168.0681 C11H8N2+ 3 168.0682 -0.79
169.0524 C11H7NO+ 5 169.0522 1.07
169.076 C11H9N2+ 3 169.076 -0.14
171.0551 C10H7N2O+ 2 171.0553 -1.12
171.0787 C10H9N3+ 3 171.0791 -2.49
172.0504 C9H6N3O+ 4 172.0505 -0.55
172.0868 C10H10N3+ 4 172.0869 -0.69
173.0586 C9H7N3O+ 4 173.0584 1.32
173.0708 C10H9N2O+ 2 173.0709 -0.55
181.0631 C11H7N3+ 4 181.0634 -1.79
182.0709 C11H8N3+ 4 182.0713 -2.18
183.0553 C11H7N2O+ 2 183.0553 -0.2
184.0631 C11H8N2O+ 2 184.0631 0.07
184.0863 C11H10N3+ 3 184.0869 -3.28
185.0584 C10H7N3O+ 4 185.0584 0.02
185.0708 C11H9N2O+ 2 185.0709 -0.74
186.0659 C10H8N3O+ 4 186.0662 -1.36
186.0785 C11H10N2O+ 2 186.0788 -1.29
187.0499 C10H7N2O2+ 2 187.0502 -1.46
187.06 C9H8F3N+ 4 187.0603 -1.63
199.074 C11H9N3O+ 4 199.074 0.16
200.0818 C11H10N3O+ 4 200.0818 -0.28
201.0659 C11H9N2O2+ 2 201.0659 0.23
202.0838 C10H11F3N+ 4 202.0838 -0.27
209.0584 C12H7N3O+ 4 209.0584 0.25
210.0661 C12H8N3O+ 4 210.0662 -0.3
211.0501 C12H7N2O2+ 2 211.0502 -0.32
211.0737 C12H9N3O+ 4 211.074 -1.29
227.0685 C12H9N3O2+ 4 227.0689 -1.82
228.0766 C12H10N3O2+ 4 228.0768 -0.65
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
53.0385 28105.5 2
65.0385 679005.4 60
66.0464 43824.1 3
67.0415 19634.1 1
68.0494 13033.9 1
78.0338 179067.5 15
80.0494 341739 30
82.0286 42274.4 3
90.0338 20146.9 1
92.0494 1567423.9 140
93.0573 3485644.2 311
94.0286 58011.5 5
96.0443 23474.2 2
105.0447 140226.1 12
106.0525 29699.1 2
108.0444 321358.2 28
109.0521 68486 6
110.06 5853457 522
112.0641 11855.9 1
119.0239 13634 1
119.0603 88429.9 7
121.0396 517831.7 46
124.0757 138561.4 12
126.0549 493055.7 44
130.0652 34284 3
131.0605 29673.7 2
132.0682 18839.4 1
133.0396 1096075 97
134.0474 587434.5 52
135.0553 54849.5 4
137.0345 164101.3 14
140.0495 15506.9 1
140.0704 36254.6 3
143.0602 28881.2 2
145.0396 23049.4 2
145.0759 51595.3 4
147.0552 672926.2 60
151.0501 5041700 450
155.0603 176521.3 15
156.0681 148600.1 13
157.076 285509.8 25
158.0475 63075.7 5
158.0837 16857.1 1
159.0553 125602.8 11
160.0507 61960.3 5
161.0346 77255.2 6
163.0499 11737.4 1
165.0658 328884.5 29
167.0607 33373.5 2
168.0681 161098.2 14
169.0524 15233.9 1
169.076 21070.1 1
171.0551 81602 7
171.0787 27837.3 2
172.0504 24305 2
172.0868 417693.9 37
173.0586 62123.1 5
173.0708 132001.8 11
181.0631 15898.1 1
182.0709 86085.4 7
183.0553 416113.2 37
184.0631 54506.1 4
184.0863 15922.6 1
185.0584 75692.2 6
185.0708 253540.9 22
186.0659 76576.6 6
186.0785 23513.8 2
187.0499 24052.6 2
187.06 16896.3 1
199.074 94422.3 8
200.0818 1026282.9 91
201.0659 80591.2 7
202.0838 19327.2 1
209.0584 28693.6 2
210.0661 1040824.4 92
211.0501 357599.3 31
211.0737 84734.8 7
227.0685 43944 3
228.0766 11182167 999
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