ACCESSION: MSBNK-Eawag-EA295401
RECORD_TITLE: Thiacloprid; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2954
CH$NAME: Thiacloprid
CH$NAME: (Z)-[3-[(6-Chloro-3-pyridinyl)methyl]-2-thiazolidinylidene]cyanamide
CH$NAME: Calypso
CH$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: PUBCHEM
CID:115224
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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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 5.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 253.0312
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0309
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-004i-0950000000-1c8e35444897e73cd605
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
90.0339 C6H4N+ 1 90.0338 0.72
99 C5H4Cl+ 1 98.9996 4.1
103.0324 C3H7N2S+ 1 103.0324 -0.73
126.0105 C6H5ClN+ 1 126.0105 0.37
128.0265 C6H7ClN+ 1 128.0262 2.4
151.0058 C7H4ClN2+ 1 151.0058 0.38
157.051 C8H5N4+ 1 157.0509 1
158.0715 C9H8N3+ 1 158.0713 1.31
166.0174 C7H5ClN3+ 1 166.0167 4.57
182.978 C7H4ClN2S+ 1 182.9778 1.18
186.0139 C8H9ClNS+ 1 186.0139 0.14
190.0433 C9H8N3S+ 1 190.0433 -0.02
193.0276 C8H6ClN4+ 1 193.0276 0.26
194.0481 C9H9ClN3+ 1 194.048 0.92
205.0276 C9H6ClN4+ 1 205.0276 0.05
209.9884 C8H5ClN3S+ 1 209.9887 -1.34
211.0093 C9H8ClN2S+ 1 211.0091 0.6
217.0542 C10H9N4S+ 1 217.0542 0.03
218.062 C10H10N4S+ 1 218.0621 -0.27
220.0518 C10H9ClN4+ 1 220.051 3.66
225.0005 C8H6ClN4S+ 1 224.9996 3.82
226.0201 C9H9ClN3S+ 1 226.02 0.3
236.0045 C10H7ClN3S+ 1 236.0044 0.63
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
90.0339 140329.6 4
99 71286.7 2
103.0324 46991.4 1
126.0105 34968803 999
128.0265 161065.2 4
151.0058 1215035.6 34
157.051 477992.4 13
158.0715 85487.9 2
166.0174 99731.3 2
182.978 112661 3
186.0139 19543523 558
190.0433 942930 26
193.0276 1790082.3 51
194.0481 1119809.4 31
205.0276 645548.4 18
209.9884 46455.2 1
211.0093 6421647.2 183
217.0542 8276225.5 236
218.062 202070.6 5
220.0518 83435.4 2
225.0005 133918.4 3
226.0201 14456365.3 412
236.0045 3487185.9 99
//
