ACCESSION: MSBNK-Eawag-EQ01127307
RECORD_TITLE: Imidaclothiz; 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 11273
CH$NAME: Imidaclothiz
CH$NAME: N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H8ClN5O2S
CH$EXACT_MASS: 261.0087
CH$SMILES: C1CN(C(=N1)N[N+](=O)[O-])CC2=CN=C(S2)Cl
CH$IUPAC: InChI=1S/C7H8ClN5O2S/c8-6-10-3-5(16-6)4-12-2-1-9-7(12)11-13(14)15/h3H,1-2,4H2,(H,9,11)
CH$LINK: CAS
105843-36-5
CH$LINK: PUBCHEM
CID:184601
CH$LINK: INCHIKEY
OWRSHPAYDYCHSJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
160503
AC$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 50-288
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 3.937 min
MS$FOCUSED_ION: BASE_PEAK 239.15
MS$FOCUSED_ION: PRECURSOR_M/Z 262.016
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$SPLASH: splash10-00dj-9400000000-0f10ffd5a78fab8a4133
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0338 C3H4N+ 1 54.0338 -0.23
55.0292 C2H3N2+ 1 55.0291 2.32
55.0416 C3H5N+ 1 55.0417 -0.43
56.0496 C3H6N+ 1 56.0495 1.75
65.0261 C4H3N+ 1 65.026 1.89
66.0214 C3H2N2+ 1 66.0212 2.23
67.0292 C3H3N2+ 1 67.0291 2.51
68.0369 C3H4N2+ 1 68.0369 -0.35
68.0495 C4H6N+ 1 68.0495 0.28
69.0447 C3H5N2+ 1 69.0447 -0.05
70.9951 C3H3S+ 1 70.995 1.59
71.9904 C2H2NS+ 1 71.9902 1.65
78.9406 CClS+ 1 78.9404 2.34
79.0291 C4H3N2+ 1 79.0291 0.41
80.0494 C5H6N+ 1 80.0495 -0.94
81.0447 C4H5N2+ 1 81.0447 -0.49
81.0573 C5H7N+ 1 81.0573 -0.33
82.0526 C4H6N2+ 1 82.0525 0.77
82.9824 C3HNS+ 1 82.9824 -0.81
82.9953 C4H3S+ 1 82.995 3.2
83.0478 C3H5N3+ 1 83.0478 -0.27
83.99 C3H2NS+ 1 83.9902 -3.3
86.0058 C3H4NS+ 1 86.0059 -1.45
87.9952 C3H3ClN+ 1 87.9949 3.67
92.037 C5H4N2+ 1 92.0369 1.06
93.0444 C5H5N2+ 1 93.0447 -3.51
94.0403 C4H4N3+ 1 94.04 3.01
95.0479 C4H5N3+ 1 95.0478 0.84
95.9906 C4H2NS+ 1 95.9902 3.33
96.0557 C4H6N3+ 1 96.0556 0.54
97.0399 C4H5N2O+ 2 97.0396 3.04
97.9935 C3H2N2S+ 1 97.9933 1.91
99.0014 C3H3N2S+ 1 99.0011 2.91
108.0558 C5H6N3+ 1 108.0556 1.31
110.0061 C5H4NS+ 1 110.0059 2.24
110.0713 C5H8N3+ 1 110.0713 0.43
111.0014 C4H3N2S+ 1 111.0011 1.86
120.0559 C6H6N3+ 1 120.0556 2.12
122.0713 C6H8N3+ 1 122.0713 0.33
123.0791 C6H9N3+ 1 123.0791 0.05
125.0046 C4H3N3S+ 1 125.0042 2.78
126.0118 C4H4N3S+ 1 126.012 -2
131.9673 C4H3ClNS+ 1 131.9669 2.75
154.0438 C6H8N3S+ 1 154.0433 2.78
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
54.0338 340412.8 73
55.0292 99857 21
55.0416 186020.1 40
56.0496 175666.1 38
65.0261 149420.2 32
66.0214 138490.8 30
67.0292 115477 25
68.0369 1233020 267
68.0495 262403.3 56
69.0447 179906.1 39
70.9951 1287555.9 279
71.9904 224685.8 48
78.9406 100615.4 21
79.0291 154515.5 33
80.0494 500874.9 108
81.0447 190207.3 41
81.0573 87083.6 18
82.0526 106185.1 23
82.9824 102664.5 22
82.9953 123894.5 26
83.0478 295894.6 64
83.99 105874 22
86.0058 122140.9 26
87.9952 94132.6 20
92.037 127547.9 27
93.0444 187393 40
94.0403 215045.4 46
95.0479 4601087.5 999
95.9906 105722.4 22
96.0557 196934.7 42
97.0399 144252.4 31
97.9935 98605.9 21
99.0014 270597.5 58
108.0558 184762.5 40
110.0061 254204.8 55
110.0713 325401.8 70
111.0014 124894.9 27
120.0559 270328.7 58
122.0713 1873186.9 406
123.0791 1953468.4 424
125.0046 133685.6 29
126.0118 224150.6 48
131.9673 699455.8 151
154.0438 203396.7 44
//
