ACCESSION: MSBNK-Eawag-EQ01124207
RECORD_TITLE: Ethaboxam; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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: splash10-00kr-9400000000-1691cd1bbfc0d7c588ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 2.27
54.0338 C3H4N+ 1 54.0338 -1.39
56.0494 C3H6N+ 1 56.0495 -0.65
57.9871 C2H2S+ 1 57.9872 -0.95
58.9951 C2H3S+ 1 58.995 1.79
59.9902 CH2NS+ 1 59.9902 -0.28
67.0416 C4H5N+ 1 67.0417 -0.56
68.0494 C4H6N+ 1 68.0495 -0.73
68.9794 C3HS+ 1 68.9793 1.26
70.9822 C2HNS+ 1 70.9824 -3.48
70.9951 C3H3S+ 1 70.995 1
71.0602 C3H7N2+ 1 71.0604 -2.02
71.9902 C2H2NS+ 1 71.9902 -0.84
72.0029 C3H4S+ 1 72.0028 1.14
73.0108 C3H5S+ 1 73.0106 2
81.0448 C4H5N2+ 1 81.0447 0.48
82.0522 C4H6N2+ 1 82.0525 -3.84
82.9951 C4H3S+ 1 82.995 1.68
84.0028 C4H4S+ 1 84.0028 0.07
85.0106 C4H5S+ 1 85.0106 -0.52
86.0061 C3H4NS+ 1 86.0059 2.58
87.0139 C3H5NS+ 1 87.0137 2.5
87.0264 C4H7S+ 1 87.0263 1.68
88.0217 C3H6NS+ 1 88.0215 1.74
96.0447 C5H6NO+ 1 96.0444 2.73
98.0057 C4H4NS+ 1 98.0059 -1.82
99.0137 C4H5NS+ 1 99.0137 -0.68
100.0216 C4H6NS+ 1 100.0215 0.11
102.0371 C4H8NS+ 1 102.0372 -1.04
110.0059 C5H4NS+ 1 110.0059 0.14
112.0216 C5H6NS+ 1 112.0215 0.44
113.0169 C4H5N2S+ 1 113.0168 1.03
114.0248 C4H6N2S+ 1 114.0246 1.24
114.0371 C5H8NS+ 1 114.0372 -0.46
122.0057 C6H4NS+ 1 122.0059 -1.83
125.0169 C5H5N2S+ 1 125.0168 1.08
126.0008 C5H4NOS+ 1 126.0008 -0.45
126.0245 C5H6N2S+ 1 126.0246 -0.92
127.0324 C5H7N2S+ 1 127.0324 -0.18
128.0407 C5H8N2S+ 1 128.0403 2.99
129.0487 C5H9N2S+ 1 129.0481 4.39
153.0116 C6H5N2OS+ 1 153.0117 -0.58
155.0281 C6H7N2OS+ 1 155.0274 4.67
155.0643 C7H11N2S+ 1 155.0637 3.44
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
53.0387 1463586.4 42
54.0338 3200529.2 91
56.0494 4741179 136
57.9871 4107761.8 118
58.9951 1950051.5 56
59.9902 3784642.8 108
67.0416 4943697.5 142
68.0494 18513282 532
68.9794 1425421.4 40
70.9822 656221.2 18
70.9951 2551380.5 73
71.0602 3459887.8 99
71.9902 812987.4 23
72.0029 3019143.2 86
73.0108 979702.9 28
81.0448 4955580 142
82.0522 1040716.5 29
82.9951 1257849.4 36
84.0028 7243036.5 208
85.0106 34761512 999
86.0061 1404315.2 40
87.0139 1760759.5 50
87.0264 1375497.1 39
88.0217 1141286.9 32
96.0447 1502593.8 43
98.0057 3003570.2 86
99.0137 4639678 133
100.0216 5872739.5 168
102.0371 1424880.4 40
110.0059 1390825.2 39
112.0216 1676229.5 48
113.0169 2267453 65
114.0248 4183876 120
114.0371 2208751.8 63
122.0057 3048542.5 87
125.0169 3108158.2 89
126.0008 1306818.4 37
126.0245 7716251.5 221
127.0324 9229925 265
128.0407 1081523.9 31
129.0487 1756310.5 50
153.0116 3770565.8 108
155.0281 921429.2 26
155.0643 2234661.2 64
//
