ACCESSION: MSBNK-Eawag-EQ01124203
RECORD_TITLE: Ethaboxam; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0uea-0951000000-4405b85106475325b783
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0495 C4H6N+ 1 68.0495 0.05
  85.0106 C4H5S+ 1 85.0106 -0.52
  98.06 C5H8NO+ 1 98.06 -0.39
  99.0139 C4H5NS+ 1 99.0137 1.86
  112.0216 C5H6NS+ 1 112.0215 0.51
  122.0058 C6H4NS+ 1 122.0059 -0.39
  126.0246 C5H6N2S+ 1 126.0246 0.23
  144.0355 C5H8N2OS+ 1 144.0352 2.22
  154.0199 C6H6N2OS+ 1 154.0195 2.21
  154.0557 C7H10N2S+ 1 154.0559 -1.61
  155.0278 C6H7N2OS+ 1 155.0274 2.61
  155.0637 C7H11N2S+ 1 155.0637 -0.21
  157.0431 C6H9N2OS+ 1 157.043 0.65
  157.0793 C7H13N2S+ 1 157.0794 -0.57
  171.0463 C6H9N3OS+ 1 171.0461 1.12
  181.0436 C8H9N2OS+ 1 181.043 3.27
  183.0586 C8H11N2OS+ 1 183.0587 -0.24
  184.0536 C7H10N3OS+ 1 184.0539 -1.95
  198.0696 C8H12N3OS+ 1 198.0696 0.01
  199.0774 C8H13N3OS+ 1 199.0774 -0.05
  200.0852 C8H14N3OS+ 1 200.0852 -0.19
  208.0255 C10H10NS2+ 1 208.0249 2.78
  210.0691 C9H12N3OS+ 1 210.0696 -2.3
  237.0806 C10H13N4OS+ 1 237.0805 0.52
  251.067 C12H15N2S2+ 1 251.0671 -0.29
  294.0728 C13H16N3OS2+ 1 294.0729 -0.38
  321.0841 C14H17N4OS2+ 1 321.0838 0.71
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  68.0495 11010284 142
  85.0106 851878.5 10
  98.06 987017.8 12
  99.0139 943808 12
  112.0216 4748848.5 61
  122.0058 2534388.2 32
  126.0246 2146398 27
  144.0355 1379503.9 17
  154.0199 1147099.4 14
  154.0557 11308820 145
  155.0278 1448999.6 18
  155.0637 12610890 162
  157.0431 3794894.5 48
  157.0793 1626520.5 20
  171.0463 7460735 96
  181.0436 1406581.4 18
  183.0586 77380736 999
  184.0536 8434153 108
  198.0696 13701525 176
  199.0774 33658520 434
  200.0852 68215064 880
  208.0255 1509540.5 19
  210.0691 3080804.8 39
  237.0806 24690290 318
  251.067 5624354 72
  294.0728 13497911 174
  321.0841 22400590 289
//