ACCESSION: MSBNK-Eawag-EQ01127308
RECORD_TITLE: Imidaclothiz; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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$SPLASH: splash10-00r2-9000000000-10451e0881c372018025
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0182 C3H2N+ 1 52.0182 1.32
54.0339 C3H4N+ 1 54.0338 1.96
55.0291 C2H3N2+ 1 55.0291 -0.24
55.0418 C3H5N+ 1 55.0417 2.68
58.995 C2H3S+ 1 58.995 0.31
61.9794 CHClN+ 1 61.9792 2.48
65.0261 C4H3N+ 1 65.026 1.19
66.0212 C3H2N2+ 1 66.0212 -0.42
66.0338 C4H4N+ 1 66.0338 0.34
67.0291 C3H3N2+ 1 67.0291 0.69
68.037 C3H4N2+ 1 68.0369 0.88
68.0496 C4H6N+ 1 68.0495 2.08
68.9794 C3HS+ 1 68.9793 0.29
69.0448 C3H5N2+ 1 69.0447 0.39
70.9824 C2HNS+ 1 70.9824 0.02
70.9951 C3H3S+ 1 70.995 1.16
71.9903 C2H2NS+ 1 71.9902 1.22
78.9405 CClS+ 1 78.9404 1.96
79.0294 C4H3N2+ 1 79.0291 4.36
80.0495 C5H6N+ 1 80.0495 0.77
81.0448 C4H5N2+ 1 81.0447 0.36
82.9827 C3HNS+ 1 82.9824 3.79
82.9949 C4H3S+ 1 82.995 -1.76
83.0481 C3H5N3+ 1 83.0478 3.87
83.9906 C3H2NS+ 1 83.9902 3.88
86.0062 C3H4NS+ 1 86.0059 3.16
93.0451 C5H5N2+ 1 93.0447 4.04
95.0478 C4H5N3+ 1 95.0478 0.36
95.0603 C5H7N2+ 1 95.0604 -0.87
97.9935 C3H2N2S+ 1 97.9933 1.91
98.0061 C4H4NS+ 1 98.0059 1.81
99.0013 C3H3N2S+ 1 99.0011 1.76
110.0712 C5H8N3+ 1 110.0713 -0.33
120.0555 C6H6N3+ 1 120.0556 -1.18
122.0713 C6H8N3+ 1 122.0713 0.27
123.0791 C6H9N3+ 1 123.0791 0.11
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
52.0182 128171.7 72
54.0339 431924.4 245
55.0291 161156.8 91
55.0418 128550.2 73
58.995 152497.4 86
61.9794 82137.1 46
65.0261 111942.1 63
66.0212 169160.8 96
66.0338 83659.2 47
67.0291 159283.5 90
68.037 1391853.6 791
68.0496 246844.6 140
68.9794 114193.1 64
69.0448 271481.7 154
70.9824 148455.7 84
70.9951 701369.7 399
71.9903 298862.1 170
78.9405 117318.8 66
79.0294 88260.5 50
80.0495 278277.8 158
81.0448 141618.8 80
82.9827 191963.8 109
82.9949 177871.2 101
83.0481 234334.5 133
83.9906 232683.2 132
86.0062 92935.4 52
93.0451 98958.9 56
95.0478 1755987.8 999
95.0603 319049.8 181
97.9935 123781.4 70
98.0061 188908.8 107
99.0013 177425.8 100
110.0712 148906.9 84
120.0555 96762.5 55
122.0713 380671.2 216
123.0791 254543 144
//
