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MassBank Record: MSBNK-LCSB-LU135956

SAR102608; 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-LU135956
RECORD_TITLE: SAR102608; 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 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 4212
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4209
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 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 17.003 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 322.1196
MS$FOCUSED_ION: PRECURSOR_M/Z 360.1266
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 929995.9140625
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$SPLASH: splash10-0002-0900000000-e477e9ad382caca2874c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.0349 C9H4N- 3 126.0349 -0.08
  128.0506 C9H6N- 3 128.0506 0.56
  146.0412 C9H5FN- 1 146.0412 0.16
  147.0493 C9H6FN- 1 147.049 2.36
  148.0568 C9H7FN- 1 148.0568 0.2
  159.0364 C9H4FN2- 1 159.0364 0.02
  161.0523 C9H6FN2- 1 161.052 1.29
  164.0518 C9H7FNO- 3 164.0517 0.43
  179.0389 C12H5NO- 3 179.0377 6.72
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  126.0349 251730.7 307
  128.0506 41305.3 50
  146.0412 33736.8 41
  147.0493 4320.2 5
  148.0568 819010.8 999
  159.0364 6150.9 7
  161.0523 2574.7 3
  164.0518 87872.9 107
  179.0389 16469.7 20
//

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