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MassBank Record: MSBNK-LCSB-LU063056

SB243213A; LC-ESI-QFT; MS2; CE: 90; R=17500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU063056
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 4902
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4900
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 NEGATIVE
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 17.974 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 203.0131
MS$FOCUSED_ION: PRECURSOR_M/Z 427.1387
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 15513416.46289
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$SPLASH: splash10-0a4i-0900000000-6ca439a1737a3e39f0c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  114.0351 C8H4N- 4 114.0349 1.24
  130.0663 C9H8N- 4 130.0662 0.5
  133.0459 C9H6F- 4 133.0459 0.24
  138.0351 C10H4N- 4 138.0349 1.2
  140.0506 C10H6N- 4 140.0506 0.46
  153.0524 C9H7F2- 4 153.0521 1.82
  158.0412 C10H5FN- 5 158.0412 0.08
  160.0568 C10H7FN- 5 160.0568 0.02
  173.0584 C9H8F3- 4 173.0584 0.13
  178.0475 C10H6F2N- 4 178.0474 0.53
  180.0631 C10H8F2N- 4 180.063 0.39
  198.0536 C10H7F3N- 4 198.0536 0.2
  200.0694 C10H9F3N- 4 200.0693 0.54
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  114.0351 10900.2 5
  130.0663 3606.1 1
  133.0459 39572.2 19
  138.0351 28457.3 13
  140.0506 302231 145
  153.0524 3010.7 1
  158.0412 2068064 999
  160.0568 68151.3 32
  173.0584 42896.3 20
  178.0475 207540.3 100
  180.0631 34612.4 16
  198.0536 751464 363
  200.0694 52216.4 25
//

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