ACCESSION: MSBNK-Eawag-EQ01127305
RECORD_TITLE: Imidaclothiz; 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 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 75 % (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$SPLASH: splash10-00e9-0900000000-b55d7c8d39907ca417e9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.46
70.995 C3H3S+ 1 70.995 0.19
80.0496 C5H6N+ 1 80.0495 0.96
81.0574 C5H7N+ 1 81.0573 0.89
95.048 C4H5N3+ 1 95.0478 2.53
95.0604 C5H7N2+ 1 95.0604 0.49
99.0554 C4H7N2O+ 1 99.0553 0.85
110.0061 C5H4NS+ 1 110.0059 1.41
110.0716 C5H8N3+ 1 110.0713 2.51
120.0557 C6H6N3+ 1 120.0556 0.72
121.0634 C6H7N3+ 1 121.0634 -0.07
122.0713 C6H8N3+ 1 122.0713 -0.11
123.0791 C6H9N3+ 1 123.0791 0.05
126.0122 C4H4N3S+ 1 126.012 1.33
127.0202 C4H5N3S+ 1 127.0199 2.3
131.967 C4H3ClNS+ 2 131.9669 0.21
139.0327 C6H7N2S+ 1 139.0324 1.61
140.0281 C5H6N3S+ 1 140.0277 2.62
152.0154 C5H4N4S+ 1 152.0151 1.91
153.0232 C5H5N4S+ 1 153.0229 1.81
154.0432 C6H8N3S+ 1 154.0433 -0.79
155.051 C6H9N3S+ 1 155.0512 -0.97
179.0384 C7H7N4S+ 1 179.0386 -1.32
180.0467 C7H8N4S+ 1 180.0464 1.41
181.0542 C7H9N4S+ 1 181.0542 -0.11
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
56.0495 578588.9 55
70.995 559340.6 54
80.0496 155289.8 15
81.0574 309711.2 29
95.048 850217.6 82
95.0604 521171.1 50
99.0554 187426.3 18
110.0061 308967.4 29
110.0716 145007 14
120.0557 187683.7 18
121.0634 633866.8 61
122.0713 10334110 999
123.0791 6883839 665
126.0122 112764.8 10
127.0202 278186 26
131.967 4513395 436
139.0327 1057773.1 102
140.0281 344444 33
152.0154 795843.9 76
153.0232 432760.7 41
154.0432 863934.1 83
155.051 315686.9 30
179.0384 404479.5 39
180.0467 315268.3 30
181.0542 5974803.5 577
//
