ACCESSION: MSBNK-Eawag-EQ01124204
RECORD_TITLE: Ethaboxam; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-0uyi-3930000000-c3935b64ab9d74fbaec8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.37
68.0494 C4H6N+ 1 68.0495 -0.51
71.0605 C3H7N2+ 1 71.0604 1.2
84.0029 C4H4S+ 1 84.0028 0.61
85.0106 C4H5S+ 1 85.0106 -0.6
88.0219 C3H6NS+ 1 88.0215 4.16
96.0445 C5H6NO+ 1 96.0444 0.9
98.0603 C5H8NO+ 1 98.06 2.25
99.0137 C4H5NS+ 1 99.0137 0.09
100.0215 C4H6NS+ 1 100.0215 -0.73
111.0552 C5H7N2O+ 1 111.0553 -0.7
112.0214 C5H6NS+ 1 112.0215 -1.6
114.0372 C5H8NS+ 1 114.0372 -0.12
122.006 C6H4NS+ 1 122.0059 0.98
126.0245 C5H6N2S+ 1 126.0246 -1.28
127.0327 C5H7N2S+ 1 127.0324 2.1
128.0167 C5H6NOS+ 1 128.0165 2.2
128.0404 C5H8N2S+ 1 128.0403 0.72
129.0482 C5H9N2S+ 1 129.0481 1.08
130.0316 C5H8NOS+ 1 130.0321 -4.15
139.0321 C6H7N2S+ 1 139.0324 -2.79
141.0482 C6H9N2S+ 1 141.0481 0.63
144.0353 C5H8N2OS+ 1 144.0352 0.73
153.0119 C6H5N2OS+ 1 153.0117 1.52
154.0202 C6H6N2OS+ 1 154.0195 4.49
154.0427 C6H8N3S+ 1 154.0433 -4.36
154.0561 C7H10N2S+ 1 154.0559 1.36
155.0276 C6H7N2OS+ 1 155.0274 1.82
155.0636 C7H11N2S+ 1 155.0637 -0.99
157.0426 C6H9N2OS+ 1 157.043 -2.84
157.0796 C7H13N2S+ 1 157.0794 1.47
170.038 C6H8N3OS+ 1 170.0383 -1.31
171.0459 C6H9N3OS+ 1 171.0461 -0.93
172.0538 C6H10N3OS+ 1 172.0539 -0.82
181.043 C8H9N2OS+ 1 181.043 0.15
182.0748 C8H12N3S+ 1 182.0746 0.89
183.0586 C8H11N2OS+ 1 183.0587 -0.24
184.0536 C7H10N3OS+ 1 184.0539 -1.7
198.0696 C8H12N3OS+ 1 198.0696 0.32
199.077 C8H13N3OS+ 1 199.0774 -1.89
200.0852 C8H14N3OS+ 1 200.0852 -0.26
210.0695 C9H12N3OS+ 1 210.0696 -0.48
237.0802 C10H13N4OS+ 1 237.0805 -1.22
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
56.0495 1264508.4 21
68.0494 39587616 666
71.0605 3623007.8 61
84.0029 3211611 54
85.0106 7983284.5 134
88.0219 1698402.4 28
96.0445 1811143.6 30
98.0603 854318.8 14
99.0137 4204807.5 70
100.0215 2659126.8 44
111.0552 716470.9 12
112.0214 4865538.5 81
114.0372 706609.1 11
122.006 2826382.8 47
126.0245 6257851.5 105
127.0327 2853655.8 48
128.0167 2449945 41
128.0404 2120972.5 35
129.0482 2466777 41
130.0316 4558347 76
139.0321 3205080.5 53
141.0482 2305457.8 38
144.0353 1766087 29
153.0119 2461518 41
154.0202 2948090.5 49
154.0427 1215498.5 20
154.0561 7213949 121
155.0276 3699186.2 62
155.0636 17200638 289
157.0426 3057479.8 51
157.0796 3541424.5 59
170.038 5092954 85
171.0459 5373923.5 90
172.0538 4705037.5 79
181.043 4818777 81
182.0748 1545000.6 26
183.0586 45897152 772
184.0536 8882591 149
198.0696 23062628 388
199.077 5418544 91
200.0852 59323368 999
210.0695 1865236.1 31
237.0802 2527468.5 42
//
