ACCESSION: MSBNK-Athens_Univ-AU208006
RECORD_TITLE: Thiacloprid-amide; LC-ESI-QTOF; MS2; CE: Ramp 20.6-30.9 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2080
CH$NAME: Thiacloprid-amide
CH$NAME: (Z)-[3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H11ClN4OS
CH$EXACT_MASS: 270.0342097
CH$SMILES: NC(=O)\N=C1/SCCN1CC1=CN=C(Cl)C=C1
CH$IUPAC: InChI=1S/C10H11ClN4OS/c11-8-2-1-7(5-13-8)6-15-3-4-17-10(15)14-9(12)16/h1-2,5H,3-4,6H2,(H2,12,16)/b14-10-
CH$LINK: CAS
676228-91-4
CH$LINK: PUBCHEM
CID:16212161
CH$LINK: INCHIKEY
LEZHOZPJYAQQNU-UVTDQMKNSA-N
CH$LINK: CHEMSPIDER
17340044
CH$LINK: COMPTOX
DTXSID60583566
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20.6-30.9 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.778 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 271.041
MS$FOCUSED_ION: PRECURSOR_M/Z 271.0415
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-004i-0960000000-7104ea348dc5c4bacb23
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
90.0336 C6H4N+ 1 90.0338 -2.18
101.0171 C3H5N2S+ 3 101.0168 3.1
103.0322 C3H7N2S+ 3 103.0324 -2.36
126.0098 C6H5ClN+ 4 126.0105 -5.32
127.013 C5[13]CH5ClN+ 1 127.0144 -10.84
128.0067 C6H5[37]ClN+ 1 128.0081 -10.94
129.0104 C6H6ClO+ 6 129.0102 1.63
132.0546 C7H6N3+ 3 132.0556 -7.66
144.0192 C7H2N3O+ 4 144.0192 -0.36
165.0463 C10H10Cl+ 2 165.0466 -1.33
168.0306 C10H4N2O+ 3 168.0318 -7.49
186.0129 C8H9ClNS+ 2 186.0139 -5.14
187.0174 C7[13]CH9ClNS+ 1 187.0178 -1.86
188.0095 C8H9[37]ClNS+ 1 188.0115 -10.5
192.0578 C9H10N3S+ 1 192.059 -6.06
211.008 C10H3N4S+ 2 211.0073 3.54
228.0351 C9H11ClN3S+ 1 228.0357 -2.58
229.0375 C8[13]CH11ClN3S+ 1 229.0396 -9.03
230.0321 C9H11[37]ClN3S+ 1 230.0333 -5.04
231.0348 C9H12ClN2OS+ 2 231.0353 -2.38
254.0145 C10H9ClN3OS+ 1 254.0149 -1.88
255.0167 C9[13]CH9ClN3OS+ 1 255.0188 -8.28
256.0116 C10H9[37]ClN3OS+ 1 256.0125 -3.7
271.0411 C10H12ClN4OS+ 1 271.0415 -1.49
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
90.0336 3176 9
101.0171 4328 13
103.0322 2848 8
126.0098 324536 999
127.013 27108 83
128.0067 95484 293
129.0104 7012 21
132.0546 4240 13
144.0192 3584 11
165.0463 2064 6
168.0306 7044 21
186.0129 24816 76
187.0174 2008 6
188.0095 7744 23
192.0578 20968 64
211.008 2832 8
228.0351 189292 582
229.0375 18104 55
230.0321 55348 170
231.0348 3140 9
254.0145 65768 202
255.0167 6912 21
256.0116 20592 63
271.0411 3864 11
//
