ACCESSION: MSBNK-UFZ-UF404404
RECORD_TITLE: Thiacloprid; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4044
CH$NAME: Thiacloprid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H9ClN4S
CH$EXACT_MASS: 252.0236
CH$SMILES: C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl
CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2
CH$LINK: CAS
111988-49-9
CH$LINK: INCHIKEY
HOKKPVIRMVDYPB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
21865404
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$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 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.570 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1327
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0309
MS$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$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-004i-0940000000-08d69bd4834ceefa40be
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
90.0338 C6H4N+ 1 90.0338 -0.02
103.0325 C3H7N2S+ 1 103.0324 0.45
126.0104 C6H5ClN+ 1 126.0105 -0.79
128.0259 C6H7ClN+ 1 128.0262 -1.65
141.0215 C6H6ClN2+ 1 141.0214 0.41
151.0058 C7H4ClN2+ 1 151.0058 0.34
157.0509 C8H5N4+ 1 157.0509 -0.13
158.0714 C9H8N3+ 1 158.0713 0.68
166.0169 C7H5ClN3+ 1 166.0167 1.71
186.0138 C8H9ClNS+ 1 186.0139 -0.19
190.0433 C9H8N3S+ 1 190.0433 -0.07
193.0275 C8H6ClN4+ 1 193.0276 -0.02
194.048 C9H9ClN3+ 1 194.048 0.25
205.0277 C9H6ClN4+ 1 205.0276 0.71
209.9886 C8H5ClN3S+ 1 209.9887 -0.56
211.0091 C9H8ClN2S+ 1 211.0091 -0.16
217.0541 C10H9N4S+ 1 217.0542 -0.54
218.0623 C10H10N4S+ 1 218.0621 0.99
220.051 C10H9ClN4+ 1 220.051 -0.2
224.9991 C8H6ClN4S+ 1 224.9996 -2.17
226.02 C9H9ClN3S+ 1 226.02 -0.1
236.0043 C10H7ClN3S+ 1 236.0044 -0.25
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
90.0338 11651.7 7
103.0325 2275.9 1
126.0104 1570176.9 999
128.0259 7183.4 4
141.0215 3662.9 2
151.0058 54553.4 34
157.0509 23229.7 14
158.0714 3985.9 2
166.0169 6813.6 4
186.0138 883221.3 561
190.0433 44647.7 28
193.0275 83040.2 52
194.048 59793.5 38
205.0277 27976.5 17
209.9886 1707.2 1
211.0091 278800.9 177
217.0541 373782.3 237
218.0623 8551.7 5
220.051 3411.9 2
224.9991 5470.3 3
226.02 625476.5 397
236.0043 163405.6 103
//
