ACCESSION: MSBNK-Eawag-EQ01124251
RECORD_TITLE: Ethaboxam; LC-ESI-QFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-0006-0091000000-8eb70f3c81426bac3cdb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  155.0649 C7H11N2S- 1 155.0648 0.14
  162.9972 C7H3N2OS- 1 162.9972 0.03
  292.0584 C13H14N3OS2- 1 292.0584 -0.03
  319.0692 C14H15N4OS2- 1 319.0693 -0.23
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  155.0649 81937.2 3
  162.9972 256478.3 10
  292.0584 24168652 999
  319.0692 4863206 201
//