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MassBank Record: MSBNK-LCSB-LU135901

SAR102608; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+

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

ACCESSION: MSBNK-LCSB-LU135901
RECORD_TITLE: SAR102608; LC-ESI-QFT; MS2; CE: 15; 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 1359
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8849
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8848
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: SAR102608
CH$NAME: N-(5-Fluoro-3-methyl-1H-indol-1-yl)-4-methyl-2-(pyridin-2-yl)pyrimidine-5-carboxamide
CH$NAME: N-(5-fluoro-3-methylindol-1-yl)-4-methyl-2-pyridin-2-ylpyrimidine-5-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H16FN5O
CH$EXACT_MASS: 361.1339
CH$SMILES: CC1=CN(NC(=O)C2=C(C)N=C(N=C2)C2=CC=CC=N2)C2=CC=C(F)C=C12
CH$IUPAC: InChI=1S/C20H16FN5O/c1-12-11-26(18-7-6-14(21)9-15(12)18)25-20(27)16-10-23-19(24-13(16)2)17-5-3-4-8-22-17/h3-11H,1-2H3,(H,25,27)
CH$LINK: PUBCHEM CID:25099474
CH$LINK: INCHIKEY YNVKAENVJKEMOU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 29787006

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 16.955 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 362.1412
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 16630040.125
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$SPLASH: splash10-03di-0009000000-a77bfbbd05ef084847ee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  186.0898 C10H10N4+ 3 186.09 -1.23
  197.0817 C11H9N4+ 3 197.0822 -2.18
  198.0661 C11H8N3O+ 1 198.0662 -0.42
  213.0771 C11H9N4O+ 1 213.0771 -0.07
  214.0848 C11H10N4O+ 1 214.0849 -0.47
  215.0923 C11H11N4O+ 1 215.0927 -1.86
  319.1342 C19H16FN4+ 1 319.1354 -3.55
  345.114 C20H14FN4O+ 1 345.1146 -1.67
  362.141 C20H17FN5O+ 1 362.1412 -0.54
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  186.0898 24124.2 1
  197.0817 20949.3 1
  198.0661 159185.9 11
  213.0771 43154.7 3
  214.0848 314142.8 22
  215.0923 36956 2
  319.1342 21469.4 1
  345.114 78930.9 5
  362.141 14260181 999
//

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