ACCESSION: MSBNK-Eawag-EA295414
RECORD_TITLE: Thiacloprid; LC-ESI-ITFT; MS2; CE: 35%; R=15000; [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 15000
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-0940000000-0c6702e776c18f28101b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
90.0339 C6H4N+ 1 90.0338 0.27
98.9995 C5H4Cl+ 1 98.9996 -0.75
103.0324 C3H7N2S+ 1 103.0324 0.04
126.0106 C6H5ClN+ 1 126.0105 0.45
128.0263 C6H7ClN+ 1 128.0262 1.15
144.0212 C2H4N6S+ 2 144.0213 -0.25
151.0058 C7H4ClN2+ 1 151.0058 0.32
157.0509 C8H5N4+ 1 157.0509 0.3
158.0713 C9H8N3+ 1 158.0713 0.36
166.0168 C7H5ClN3+ 1 166.0167 1.02
182.978 C7H4ClN2S+ 1 182.9778 1.02
186.0139 C8H9ClNS+ 1 186.0139 0.35
190.0434 C9H8N3S+ 1 190.0433 0.29
193.0275 C8H6ClN4+ 1 193.0276 0
194.048 C9H9ClN3+ 1 194.048 0.51
205.0276 C9H6ClN4+ 1 205.0276 0.24
209.9882 C8H5ClN3S+ 1 209.9887 -2.63
211.0092 C9H8ClN2S+ 1 211.0091 0.17
217.0543 C10H9N4S+ 1 217.0542 0.17
218.062 C10H10N4S+ 1 218.0621 -0.32
220.0505 C10H9ClN4+ 1 220.051 -2.39
224.9996 C8H6ClN4S+ 1 224.9996 0.04
226.0201 C9H9ClN3S+ 1 226.02 0.21
236.0044 C10H7ClN3S+ 1 236.0044 0.2
253.0314 C10H10ClN4S+ 1 253.0309 1.97
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
90.0339 75054.7 5
98.9995 20705.2 1
103.0324 25760.5 1
126.0106 14796955.9 999
128.0263 66995.2 4
144.0212 21590 1
151.0058 489461.5 33
157.0509 249456.4 16
158.0713 37413.8 2
166.0168 44961.5 3
182.978 35316.2 2
186.0139 7992314.5 539
190.0434 374000.2 25
193.0275 727342.2 49
194.048 449540.4 30
205.0276 243672.8 16
209.9882 17302.7 1
211.0092 2487384.4 167
217.0543 3258141.1 219
218.062 82071 5
220.0505 27346.2 1
224.9996 44521.4 3
226.0201 5997719.1 404
236.0044 1362970 92
253.0314 31312.6 2
//
