ACCESSION: MSBNK-Eawag-EQ01124209
RECORD_TITLE: Ethaboxam; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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: splash10-0avr-9000000000-0e578edbd659a260c41f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.55
54.0338 C3H4N+ 1 54.0338 -1.24
56.0493 C3H6N+ 1 56.0495 -2.28
57.9872 C2H2S+ 1 57.9872 0.57
58.995 C2H3S+ 1 58.995 -0.34
59.9902 CH2NS+ 1 59.9902 -0.54
67.0291 C3H3N2+ 1 67.0291 0.39
67.0416 C4H5N+ 1 67.0417 -1.02
68.0493 C4H6N+ 1 68.0495 -2.75
68.9794 C3HS+ 1 68.9793 0.15
69.987 C3H2S+ 1 69.9872 -1.76
70.9823 C2HNS+ 1 70.9824 -1.43
70.995 C3H3S+ 1 70.995 -0.61
71.9903 C2H2NS+ 1 71.9902 0.12
72.0029 C3H4S+ 1 72.0028 0.61
81.0447 C4H5N2+ 1 81.0447 0.2
82.995 C4H3S+ 1 82.995 0.3
84.0029 C4H4S+ 1 84.0028 0.8
85.0106 C4H5S+ 1 85.0106 -0.52
86.0059 C3H4NS+ 1 86.0059 0.1
98.0059 C4H4NS+ 1 98.0059 0.36
99.0137 C4H5NS+ 1 99.0137 -0.53
100.0214 C4H6NS+ 1 100.0215 -1.57
110.0058 C5H4NS+ 1 110.0059 -0.7
114.025 C4H6N2S+ 1 114.0246 2.91
125.0168 C5H5N2S+ 1 125.0168 0.34
127.0322 C5H7N2S+ 1 127.0324 -1.98
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
53.0386 1390101.4 120
54.0338 6135736.5 529
56.0493 2591595.8 223
57.9872 10620567 917
58.995 3004445.5 259
59.9902 5830154.5 503
67.0291 2259949 195
67.0416 3558452.8 307
68.0493 3820513.5 329
68.9794 7954501.5 686
69.987 945449.2 81
70.9823 1403273.9 121
70.995 10225305 882
71.9903 989405.3 85
72.0029 3773088 325
81.0447 2869404.5 247
82.995 2097884 181
84.0029 4061963.8 350
85.0106 11569806 999
86.0059 841461.2 72
98.0059 1807602.1 156
99.0137 1135036.9 98
100.0214 506148.8 43
110.0058 749502.3 64
114.025 770912.2 66
125.0168 1055956.6 91
127.0322 1082169.6 93
//
