ACCESSION: MSBNK-Eawag-EQ01124208
RECORD_TITLE: Ethaboxam; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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: splash10-053i-9100000000-674d5699d5a338e4403a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 2.36
53.0387 C4H5+ 1 53.0386 2.27
54.0338 C3H4N+ 1 54.0338 -0.33
56.0494 C3H6N+ 1 56.0495 -0.58
57.9872 C2H2S+ 1 57.9872 0.5
58.995 C2H3S+ 1 58.995 -0.15
59.9902 CH2NS+ 1 59.9902 -0.67
67.0416 C4H5N+ 1 67.0417 -0.56
68.0494 C4H6N+ 1 68.0495 -0.51
68.9794 C3HS+ 1 68.9793 0.7
70.9823 C2HNS+ 1 70.9824 -2.08
70.9949 C3H3S+ 1 70.995 -1.58
71.0604 C3H7N2+ 1 71.0604 0.99
71.9903 C2H2NS+ 1 71.9902 0.75
72.0028 C3H4S+ 1 72.0028 -0.77
78.0341 C5H4N+ 1 78.0338 3.55
81.0448 C4H5N2+ 1 81.0447 1.04
82.9949 C4H3S+ 1 82.995 -1.17
84.0028 C4H4S+ 1 84.0028 0.25
85.0107 C4H5S+ 1 85.0106 0.11
86.0059 C3H4NS+ 1 86.0059 0.54
87.0138 C3H5NS+ 1 87.0137 0.66
95.0604 C5H7N2+ 1 95.0604 0.1
98.0062 C4H4NS+ 1 98.0059 2.86
99.0138 C4H5NS+ 1 99.0137 0.63
100.0218 C4H6NS+ 1 100.0215 2.86
110.0063 C5H4NS+ 1 110.0059 3.33
113.0167 C4H5N2S+ 1 113.0168 -0.93
114.0248 C4H6N2S+ 1 114.0246 1.37
122.0061 C6H4NS+ 1 122.0059 1.98
125.0169 C5H5N2S+ 1 125.0168 0.65
126.0009 C5H4NOS+ 1 126.0008 0.4
126.0247 C5H6N2S+ 1 126.0246 0.65
127.0325 C5H7N2S+ 1 127.0324 0.18
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
51.023 810224.5 36
53.0387 1571565 71
54.0338 4580195.5 208
56.0494 4228689 192
57.9872 7609056.5 346
58.995 3160754 143
59.9902 5360087 244
67.0416 4089385 186
68.0494 7870006.5 358
68.9794 3865387 176
70.9823 1127760.9 51
70.9949 6111928 278
71.0604 600640.1 27
71.9903 1210431.9 55
72.0028 3515808 160
78.0341 519911.3 23
81.0448 4390753 200
82.9949 1884048.4 85
84.0028 6607014.5 300
85.0107 21931040 999
86.0059 2179737.5 99
87.0138 1829494.5 83
95.0604 663167.9 30
98.0062 2425677 110
99.0138 3219575.5 146
100.0218 2257247.2 102
110.0063 1140509.8 51
113.0167 1359233.1 61
114.0248 2602658.8 118
122.0061 980961.8 44
125.0169 1872566.1 85
126.0009 804458.9 36
126.0247 2489076 113
127.0325 4280939 195
//
