ACCESSION: MSBNK-LCSB-LU135902
RECORD_TITLE: SAR102608; LC-ESI-QFT; MS2; CE: 30; 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 8848
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8844
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 19285501.75
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$SPLASH: splash10-03di-0973000000-f9b677d8bf2303132df9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0494 C4H6N+ 1 68.0495 -1.14
  78.0339 C5H4N+ 3 78.0338 1.25
  79.042 C5H5N+ 3 79.0417 4.19
  94.0287 C5H4NO+ 3 94.0287 -0.38
  106.0526 C6H6N2+ 3 106.0525 0.21
  111.0553 C5H7N2O+ 3 111.0553 -0.21
  133.0635 C7H7N3+ 3 133.0634 0.13
  146.0599 C4H7FN4O+ 3 146.0598 0.39
  147.079 C8H9N3+ 3 147.0791 -0.35
  148.0557 C9H7FN+ 1 148.0557 -0.12
  149.0635 C9H8FN+ 1 149.0635 0.01
  157.0397 C9H5N2O+ 3 157.0396 0.48
  157.0634 C9H7N3+ 3 157.0634 -0.34
  158.0714 C9H8N3+ 3 158.0713 0.84
  163.0665 C9H8FN2+ 1 163.0666 -0.84
  165.0823 C9H10FN2+ 1 165.0823 0.13
  166.0662 C9H9FNO+ 3 166.0663 -0.56
  170.0713 C10H8N3+ 3 170.0713 0
  171.079 C10H9N3+ 3 171.0791 -0.34
  172.0868 C10H10N3+ 3 172.0869 -0.6
  185.0823 C10H9N4+ 3 185.0822 0.48
  186.0664 C10H8N3O+ 1 186.0662 1.34
  186.0899 C10H10N4+ 3 186.09 -0.41
  187.0734 C10H9N3O+ 1 187.074 -3.21
  197.0822 C11H9N4+ 3 197.0822 0.3
  198.0662 C11H8N3O+ 1 198.0662 -0.11
  213.0771 C11H9N4O+ 1 213.0771 0.14
  214.0848 C11H10N4O+ 1 214.0849 -0.47
  215.0926 C11H11N4O+ 1 215.0927 -0.87
  241.077 C14H10FN2O+ 3 241.0772 -0.58
  258.1037 C14H13FN3O+ 3 258.1037 -0.06
  297.1133 C19H13N4+ 2 297.1135 -0.61
  302.1083 C19H13FN3+ 1 302.1088 -1.69
  317.1201 C19H14FN4+ 1 317.1197 1.22
  319.1363 C19H16FN4+ 1 319.1354 3.05
  325.1084 C20H13N4O+ 1 325.1084 0.15
  330.091 C19H11FN4O+ 1 330.0911 -0.28
  332.0946 C18H11FN5O+ 1 332.0942 1.13
  342.1344 C20H16N5O+ 1 342.1349 -1.5
  344.1304 C20H15FN5+ 1 344.1306 -0.5
  345.1145 C20H14FN4O+ 1 345.1146 -0.25
  362.1411 C20H17FN5O+ 1 362.1412 -0.12
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  68.0494 5547.4 1
  78.0339 9340.9 1
  79.042 10204.8 2
  94.0287 17153.9 3
  106.0526 22558.3 4
  111.0553 6878.3 1
  133.0635 6150.6 1
  146.0599 10895.5 2
  147.079 13819.8 2
  148.0557 125840.3 26
  149.0635 156006.1 32
  157.0397 30122.9 6
  157.0634 171129.4 35
  158.0714 14515.7 3
  163.0665 5941 1
  165.0823 75264 15
  166.0662 40671.6 8
  170.0713 98241.9 20
  171.079 1024044.9 212
  172.0868 73099.8 15
  185.0823 37431.6 7
  186.0664 732005.1 151
  186.0899 2224605.8 461
  187.0734 6160.9 1
  197.0822 629330.4 130
  198.0662 2705746.2 560
  213.0771 761295.4 157
  214.0848 4818793.5 999
  215.0926 433451.9 89
  241.077 139738.7 28
  258.1037 429892.8 89
  297.1133 12147.9 2
  302.1083 9825.9 2
  317.1201 11749 2
  319.1363 54910.8 11
  325.1084 12386.9 2
  330.091 77762.5 16
  332.0946 10837.6 2
  342.1344 29581.9 6
  344.1304 19266 3
  345.1145 397708.7 82
  362.1411 2728260.2 565
//