ACCESSION: MSBNK-Eawag-EQ01124202
RECORD_TITLE: Ethaboxam; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11242

CH$NAME: Ethaboxam
CH$NAME: N-[cyano(thiophen-2-yl)methyl]-4-ethyl-2-(ethylamino)-1,3-thiazole-5-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₆N₄OS₂
CH$EXACT_MASS: 320.0766
CH$SMILES: CCC1=C(SC(=N1)NCC)C(=O)NC(C#N)C2=CC=CS2
CH$IUPAC: InChI=1S/C14H16N4OS2/c1-3-9-12(21-14(18-9)16-4-2)13(19)17-10(8-15)11-6-5-7-20-11/h5-7,10H,3-4H2,1-2H3,(H,16,18)(H,17,19)
CH$LINK: CAS 162650-77-3
CH$LINK: CHEBI 82857
CH$LINK: PUBCHEM CID:11174640
CH$LINK: INCHIKEY NQRFDNJEBWAUBL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9349732

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-349
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.055 min

MS$FOCUSED_ION: BASE_PEAK 321.0838
MS$FOCUSED_ION: PRECURSOR_M/Z 321.0838
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-00di-0229000000-622289df53193cf8ab0b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  112.0216 C5H6NS+ 1 112.0215 0.31
  155.064 C7H11N2S+ 1 155.0637 1.37
  171.046 C6H9N3OS+ 1 171.0461 -0.31
  183.0587 C8H11N2OS+ 1 183.0587 0.18
  184.0539 C7H10N3OS+ 1 184.0539 0.04
  198.0704 C8H12N3OS+ 1 198.0696 4.02
  199.0774 C8H13N3OS+ 1 199.0774 -0.05
  200.0852 C8H14N3OS+ 1 200.0852 -0.03
  208.0251 C10H10NS2+ 1 208.0249 0.88
  210.0693 C9H12N3OS+ 1 210.0696 -1.36
  237.0807 C10H13N4OS+ 1 237.0805 0.84
  251.0669 C12H15N2S2+ 1 251.0671 -0.84
  294.0732 C13H16N3OS2+ 1 294.0729 1.08
  321.0839 C14H17N4OS2+ 1 321.0838 0.33
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  112.0216 1373993.6 6
  155.064 1719851.9 8
  171.046 977513.9 4
  183.0587 22394132 106
  184.0539 956390.4 4
  198.0704 789706 3
  199.0774 22695192 108
  200.0852 11846088 56
  208.0251 1755200.1 8
  210.0693 2671904 12
  237.0807 26781654 127
  251.0669 3599912 17
  294.0732 19469326 92
  321.0839 209513968 999
//