ACCESSION: MSBNK-Eawag-EQ01127306
RECORD_TITLE: Imidaclothiz; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00di-3900000000-f04c30c16b07cce0c07f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.73
  68.0494 C4H6N+ 1 68.0495 -1.4
  70.995 C3H3S+ 1 70.995 -0.45
  80.0371 C4H4N2+ 1 80.0369 2.43
  80.0494 C5H6N+ 1 80.0495 -0.47
  81.0574 C5H7N+ 1 81.0573 1.64
  83.048 C3H5N3+ 1 83.0478 2.12
  87.9946 C3H3ClN+ 2 87.9949 -2.84
  92.0372 C5H4N2+ 1 92.0369 3.21
  93.0448 C5H5N2+ 1 93.0447 1.33
  95.0479 C4H5N3+ 1 95.0478 0.92
  95.0601 C5H7N2+ 1 95.0604 -2.64
  99.0011 C3H3N2S+ 1 99.0011 -0.55
  108.0558 C5H6N3+ 1 108.0556 1.45
  109.0638 C5H7N3+ 1 109.0634 3.41
  110.0062 C5H4NS+ 1 110.0059 2.45
  110.0716 C5H8N3+ 1 110.0713 2.72
  111.0012 C4H3N2S+ 1 111.0011 0.56
  120.0558 C6H6N3+ 1 120.0556 1.74
  121.0633 C6H7N3+ 1 121.0634 -0.83
  122.0713 C6H8N3+ 1 122.0713 0.02
  123.0791 C6H9N3+ 1 123.0791 0.17
  125.004 C4H3N3S+ 1 125.0042 -1.86
  126.0118 C4H4N3S+ 1 126.012 -2.12
  127.0199 C4H5N3S+ 1 127.0199 0.14
  131.967 C4H3ClNS+ 2 131.9669 0.44
  139.0324 C6H7N2S+ 1 139.0324 -0.58
  140.0281 C5H6N3S+ 1 140.0277 2.95
  153.023 C5H5N4S+ 1 153.0229 0.41
  154.0436 C6H8N3S+ 1 154.0433 1.69
  181.0543 C7H9N4S+ 1 181.0542 0.06
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  56.0495 297566.7 41
  68.0494 165288.7 22
  70.995 1240518.6 172
  80.0371 141899 19
  80.0494 295647.1 41
  81.0574 257883.2 35
  83.048 239068 33
  87.9946 152985 21
  92.0372 114765.4 15
  93.0448 83287.5 11
  95.0479 3031323.8 421
  95.0601 1140672.1 158
  99.0011 107586.3 14
  108.0558 101743 14
  109.0638 105231.2 14
  110.0062 451050.4 62
  110.0716 206489.3 28
  111.0012 135233.8 18
  120.0558 297434.8 41
  121.0633 463018.2 64
  122.0713 7181372.5 999
  123.0791 6636949 923
  125.004 176820.6 24
  126.0118 203475.1 28
  127.0199 227375.8 31
  131.967 3002366.8 417
  139.0324 289475.2 40
  140.0281 120136.2 16
  153.023 314655.6 43
  154.0436 580567.8 80
  181.0543 1134862.8 157
//