ACCESSION: MSBNK-Eawag-EQ01124205
RECORD_TITLE: Ethaboxam; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-0159-5910000000-d68f72aa2ea803106d87
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.78
68.0495 C4H6N+ 1 68.0495 -0.28
71.0604 C3H7N2+ 1 71.0604 0.13
84.0028 C4H4S+ 1 84.0028 0.25
85.0106 C4H5S+ 1 85.0106 -0.07
87.0262 C4H7S+ 1 87.0263 -1.65
88.0214 C3H6NS+ 1 88.0215 -2.08
95.0604 C5H7N2+ 1 95.0604 0.26
96.0445 C5H6NO+ 1 96.0444 1.06
99.0138 C4H5NS+ 1 99.0137 1.16
100.0214 C4H6NS+ 1 100.0215 -1.72
102.0372 C4H8NS+ 1 102.0372 0.31
111.0556 C5H7N2O+ 1 111.0553 2.74
111.998 C5H4OS+ 1 111.9977 2.68
112.0217 C5H6NS+ 1 112.0215 1.13
113.0057 C5H5OS+ 1 113.0056 0.92
114.0372 C5H8NS+ 1 114.0372 0.34
122.0058 C6H4NS+ 1 122.0059 -0.77
125.0171 C5H5N2S+ 1 125.0168 2.54
126.0246 C5H6N2S+ 1 126.0246 0.17
127.0325 C5H7N2S+ 1 127.0324 0.06
128.0164 C5H6NOS+ 1 128.0165 -0.78
128.0403 C5H8N2S+ 1 128.0403 0.25
129.0481 C5H9N2S+ 1 129.0481 0.26
130.0321 C5H8NOS+ 1 130.0321 -0.28
139.0326 C6H7N2S+ 1 139.0324 1.27
141.0479 C6H9N2S+ 1 141.0481 -1.1
153.0112 C6H5N2OS+ 1 153.0117 -3.17
153.048 C7H9N2S+ 1 153.0481 -0.73
154.0198 C6H6N2OS+ 1 154.0195 1.72
154.056 C7H10N2S+ 1 154.0559 0.57
155.0279 C6H7N2OS+ 1 155.0274 3.49
155.0636 C7H11N2S+ 1 155.0637 -0.99
157.0437 C6H9N2OS+ 1 157.043 4.35
157.0794 C7H13N2S+ 1 157.0794 0.21
170.0377 C6H8N3OS+ 1 170.0383 -3.55
172.054 C6H10N3OS+ 1 172.0539 0.42
181.043 C8H9N2OS+ 1 181.043 -0.1
183.0586 C8H11N2OS+ 1 183.0587 -0.15
184.0539 C7H10N3OS+ 1 184.0539 -0.2
198.0696 C8H12N3OS+ 1 198.0696 0.32
200.0853 C8H14N3OS+ 1 200.0852 0.42
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
56.0495 2385561.8 52
68.0495 45558616 999
71.0604 7888580.5 172
84.0028 6692445.5 146
85.0106 21894082 480
87.0262 1039763.4 22
88.0214 2891257 63
95.0604 717382.1 15
96.0445 4812131 105
99.0138 7100630 155
100.0214 4623479.5 101
102.0372 984494.9 21
111.0556 1240995.1 27
111.998 687003.4 15
112.0217 2941086.5 64
113.0057 1440682.6 31
114.0372 2215692 48
122.0058 4544753.5 99
125.0171 1440379.6 31
126.0246 7590310.5 166
127.0325 7144755.5 156
128.0164 2874063 63
128.0403 3222601.2 70
129.0481 6147413.5 134
130.0321 7442870 163
139.0326 3626504.8 79
141.0479 3129276.5 68
153.0112 5788499.5 126
153.048 1556491 34
154.0198 3869956 84
154.056 2275346.5 49
155.0279 5405672 118
155.0636 16868584 369
157.0437 1764906.6 38
157.0794 5130444 112
170.0377 3279961.5 71
172.054 7246900 158
181.043 7701925.5 168
183.0586 13505871 296
184.0539 5798404 127
198.0696 15430349 338
200.0853 21541590 472
//
