ACCESSION: MSBNK-Eawag-EQ01124256
RECORD_TITLE: Ethaboxam; LC-ESI-QFT; MS2; CE: 90%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-346
AC$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 6.045 min

MS$FOCUSED_ION: BASE_PEAK 319.0691
MS$FOCUSED_ION: PRECURSOR_M/Z 319.0693
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$SPLASH: splash10-001i-9200000000-c7bdf44d575f06eb381f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9757 CNS- 1 57.9757 -0.66
  69.0459 C3H5N2- 1 69.0458 0.73
  82.996 C4H3S- 1 82.9961 -0.96
  84.0041 C4H4S- 1 84.0039 2.23
  85.0118 C4H5S- 1 85.0117 0.15
  126.0257 C5H6N2S- 1 126.0257 -0.3
  151.0211 C6H5N3S- 1 151.021 0.99
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  57.9757 62292.9 99
  69.0459 333277.3 532
  82.996 625436.9 999
  84.0041 108043.5 172
  85.0118 115381.9 184
  126.0257 222636.6 355
  151.0211 105436.6 168
//