ACCESSION: MSBNK-Eawag-EQ01124206
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-349
AC$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: splash10-0170-8900000000-015aa2fdd1d84d86c3ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0339 C3H4N+ 1 54.0338 2.14
56.0495 C3H6N+ 1 56.0495 -0.44
57.9872 C2H2S+ 1 57.9872 -0.16
59.9902 CH2NS+ 1 59.9902 -0.03
67.0416 C4H5N+ 1 67.0417 -0.11
68.0495 C4H6N+ 1 68.0495 0.17
71.0604 C3H7N2+ 1 71.0604 0.02
72.0029 C3H4S+ 1 72.0028 0.5
81.0447 C4H5N2+ 1 81.0447 -0.08
84.0028 C4H4S+ 1 84.0028 -0.02
85.0106 C4H5S+ 1 85.0106 -0.07
86.006 C3H4NS+ 1 86.0059 1.69
87.0264 C4H7S+ 1 87.0263 1.42
88.0216 C3H6NS+ 1 88.0215 0.61
95.0605 C5H7N2+ 1 95.0604 1.63
96.0446 C5H6NO+ 1 96.0444 2.09
98.0063 C4H4NS+ 1 98.0059 4.57
99.0136 C4H5NS+ 1 99.0137 -0.76
100.0215 C4H6NS+ 1 100.0215 -0.73
102.0373 C4H8NS+ 1 102.0372 1.35
110.0063 C5H4NS+ 1 110.0059 4.09
110.99 C5H3OS+ 1 110.9899 1.24
112.0218 C5H6NS+ 1 112.0215 2.56
113.0057 C5H5OS+ 1 113.0056 0.78
114.0249 C4H6N2S+ 1 114.0246 2.51
114.0373 C5H8NS+ 1 114.0372 1.21
122.006 C6H4NS+ 1 122.0059 0.86
125.0166 C5H5N2S+ 1 125.0168 -1.3
126.0007 C5H4NOS+ 1 126.0008 -1.18
126.0245 C5H6N2S+ 1 126.0246 -1.22
127.0325 C5H7N2S+ 1 127.0324 0.24
128.0168 C5H6NOS+ 1 128.0165 2.68
128.0402 C5H8N2S+ 1 128.0403 -0.47
129.048 C5H9N2S+ 1 129.0481 -0.57
130.032 C5H8NOS+ 1 130.0321 -1.1
139.0327 C6H7N2S+ 1 139.0324 1.6
141.0478 C6H9N2S+ 1 141.0481 -1.96
143.0275 C5H7N2OS+ 1 143.0274 0.93
153.0116 C6H5N2OS+ 1 153.0117 -0.98
153.0482 C7H9N2S+ 1 153.0481 0.96
154.0198 C6H6N2OS+ 1 154.0195 1.62
154.0434 C6H8N3S+ 1 154.0433 0.1
155.0277 C6H7N2OS+ 1 155.0274 2.21
155.0635 C7H11N2S+ 1 155.0637 -1.29
157.0796 C7H13N2S+ 1 157.0794 1.08
170.0379 C6H8N3OS+ 1 170.0383 -2.02
171.0464 C6H9N3OS+ 1 171.0461 1.93
172.0541 C6H10N3OS+ 1 172.0539 1.13
181.0427 C8H9N2OS+ 1 181.043 -1.7
183.059 C8H11N2OS+ 1 183.0587 1.85
184.0539 C7H10N3OS+ 1 184.0539 0.13
198.0695 C8H12N3OS+ 1 198.0696 -0.45
200.0851 C8H14N3OS+ 1 200.0852 -0.64
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
54.0339 1246074.2 32
56.0495 3856914.5 101
57.9872 1199763.2 31
59.9902 1632566.6 42
67.0416 1823435.6 47
68.0495 38124924 999
71.0604 7189430 188
72.0029 883404.4 23
81.0447 1736848.8 45
84.0028 7159049 187
85.0106 32211410 844
86.006 947120.7 24
87.0264 1804975.4 47
88.0216 2391112.2 62
95.0605 1696424.8 44
96.0446 4231098 110
98.0063 1130757.4 29
99.0136 6739288.5 176
100.0215 6771850.5 177
102.0373 2159919.5 56
110.0063 935381.9 24
110.99 748252.8 19
112.0218 2613207.8 68
113.0057 1037314 27
114.0249 1675714.5 43
114.0373 3280720.8 85
122.006 3936078.8 103
125.0166 2756678.2 72
126.0007 1397464.6 36
126.0245 8640978 226
127.0325 11640021 305
128.0168 2385853 62
128.0402 2819685.5 73
129.048 5288118 138
130.032 3508375.5 91
139.0327 1900179.2 49
141.0478 3191615.8 83
143.0275 1023538.5 26
153.0116 6311384.5 165
153.0482 1428298.8 37
154.0198 1695719.5 44
154.0434 1220889.5 31
155.0277 4146966.5 108
155.0635 12364681 323
157.0796 2521527.8 66
170.0379 1365714.9 35
171.0464 1027553.8 26
172.0541 2666405 69
181.0427 7110559 186
183.059 4155414.5 108
184.0539 1376212.5 36
198.0695 4572694 119
200.0851 3418241 89
//
