ACCESSION: MSBNK-Athens_Univ-AU208002
RECORD_TITLE: Thiacloprid-amide; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.05
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2080
CH$NAME: Thiacloprid-amide
CH$NAME: SCHEMBL2190770
CH$NAME: [3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H11ClN4OS
CH$EXACT_MASS: 270.0342097
CH$SMILES: NC(=O)N=C1SCCN1CC1=CN=C(Cl)C=C1
CH$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)
CH$LINK: CAS
676228-91-4
CH$LINK: PUBCHEM
CID:86222983
CH$LINK: INCHIKEY
LEZHOZPJYAQQNU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
34448786
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 4.6 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$FOCUSED_ION: BASE_PEAK 271.0411
MS$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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-004i-0690000000-f763657277ac88016dcc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
126.0098 C6H5ClN+ 1 126.0105 -5.56
127.0131 C5[13]CH5ClN+ 1 127.0135 -3.15
128.0068 C6H5[37]ClN+ 1 128.0076 -6.25
129.0105 C5[13]CH5[37]ClN+ 1 129.0106 -0.78
132.0547 C7H6N3+ 2 132.0556 -7.32
144.0203 C4H5ClN4+ 5 144.0197 3.87
165.0472 C10H10Cl+ 2 165.0466 3.92
168.0308 C10H4N2O+ 3 168.0318 -6.08
186.0128 C8H9ClNS+ 2 186.0139 -5.9
187.0169 C7[13]CH9ClNS+ 1 187.0167 1.07
188.0094 C8H9[37]ClNS+ 1 188.0109 -7.98
192.0577 C9H10N3S+ 1 192.059 -6.57
193.0611 C8[13]CH10N3S+ 1 193.0615 -2.07
211.0082 C10H3N4S+ 2 211.0073 4.2
228.0346 C9H11ClN3S+ 1 228.0357 -4.79
229.0378 C8[13]CH11ClN3S+ 1 229.0382 -1.75
230.0315 C9H11[37]ClN3S+ 1 230.0327 -5.22
231.0347 C8[13]CH11[37]ClN3S+ 1 231.0352 -2.16
254.0143 C10H9ClN3OS+ 1 254.0149 -2.7
255.0163 C9[13]CH9ClN3OS+ 1 255.0175 -4.71
256.0112 C10H9[37]ClN3OS+ 1 256.012 -3.12
257.0134 C9[13]CH9[37]ClN3OS+ 1 257.0146 -4.67
271.0413 C10H12ClN4OS+ 1 271.0415 -0.86
272.0436 C9[13]CH12ClN4OS+ 1 272.0439 -1.1
273.038 C10H12[37]ClN4OS+ 1 273.0386 -2.2
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
126.0098 173124 865
127.0131 8184 40
128.0068 35444 177
129.0105 2748 13
132.0547 1592 7
144.0203 1412 7
165.0472 1128 5
168.0308 2820 14
186.0128 18144 90
187.0169 1272 6
188.0094 4924 25
192.0577 11588 57
193.0611 1428 7
211.0082 1204 6
228.0346 199824 999
229.0378 17068 85
230.0315 51480 257
231.0347 2952 14
254.0143 68456 342
255.0163 6664 33
256.0112 17680 88
257.0134 1652 8
271.0413 6308 31
272.0436 820 4
273.038 2056 10
//
