ACCESSION: MSBNK-LCSB-LU063003
RECORD_TITLE: SB243213A; LC-ESI-QFT; MS2; CE: 45; 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 9440
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9438
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 29241938.5
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: splash10-004i-0190000000-7f1c3d2fe9a29fd3b811
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 2 65.0386 -1.31
92.0494 C6H6N+ 3 92.0495 -0.93
93.0573 C6H7N+ 3 93.0573 -0.49
108.0444 C6H6NO+ 4 108.0444 -0.08
110.06 C6H8NO+ 4 110.06 -0.49
121.0396 C6H5N2O+ 2 121.0396 -0.58
124.0757 C7H10NO+ 4 124.0757 -0.18
126.0549 C6H8NO2+ 3 126.055 -0.29
133.0395 C7H5N2O+ 2 133.0396 -0.87
134.0473 C7H6N2O+ 2 134.0475 -1.52
147.0553 C8H7N2O+ 2 147.0553 -0.23
151.0501 C7H7N2O2+ 1 151.0502 -0.59
157.0758 C10H9N2+ 2 157.076 -1.73
159.0552 C9H7N2O+ 2 159.0553 -0.85
161.0342 C8H5N2O2+ 2 161.0346 -1.98
165.0658 C8H9N2O2+ 2 165.0659 -0.28
172.0866 C10H10N3+ 4 172.0869 -1.66
183.0551 C11H7N2O+ 2 183.0553 -1.2
185.0706 C11H9N2O+ 2 185.0709 -1.81
199.0737 C11H9N3O+ 4 199.074 -1.61
200.0818 C11H10N3O+ 4 200.0818 -0.28
201.0664 C11H9N2O2+ 2 201.0659 2.51
202.0838 C10H11F3N+ 4 202.0838 -0.12
210.0662 C12H8N3O+ 4 210.0662 -0.16
211.05 C12H7N2O2+ 2 211.0502 -1.12
228.0765 C12H10N3O2+ 4 228.0768 -1.05
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
65.0385 84248.8 2
92.0494 295047.4 10
93.0573 817721 28
108.0444 57199.4 2
110.06 2905310.8 102
121.0396 135056.9 4
124.0757 54071.8 1
126.0549 124467.8 4
133.0395 251008.8 8
134.0473 98043.5 3
147.0553 100822.2 3
151.0501 1207530.4 42
157.0758 72564.8 2
159.0552 28976 1
161.0342 33771.3 1
165.0658 65884.6 2
172.0866 76014.5 2
183.0551 97488.1 3
185.0706 106088.8 3
199.0737 31005.6 1
200.0818 529619.6 18
201.0664 35478.3 1
202.0838 52537.6 1
210.0662 422929.9 14
211.05 147453.9 5
228.0765 28191760 999
//
