ACCESSION: MSBNK-Eawag-EA295507
RECORD_TITLE: Thiacloprid-amide; LC-ESI-ITFT; MS2; CE: 90%; 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 2955
CH$NAME: Thiacloprid-amide
CH$NAME: [3-(6-Chloro-3-pyridylmethyl)thiazolidin-2-ylidene]urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H11ClN4OS
CH$EXACT_MASS: 270.0342
CH$SMILES: Clc1ncc(cc1)CN2C(=N/C(=O)N)/SCC2
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$LINK: PUBCHEM
SID:57648931
CH$LINK: INCHIKEY
LEZHOZPJYAQQNU-UVTDQMKNSA-N
CH$LINK: CHEMSPIDER
17340044
CH$LINK: COMPTOX
DTXSID60583566
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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 4.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 271.0418
MS$FOCUSED_ION: PRECURSOR_M/Z 271.0415
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-3900000000-22e70226de125fcba293
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.023 C5H3+ 1 63.0229 0.37
65.0385 C5H5+ 1 65.0386 -0.56
72.984 C3H2Cl+ 1 72.984 0.77
80.0498 C5H6N+ 1 80.0495 4.18
81.0336 C5H5O+ 2 81.0335 1.1
90.0339 C6H4N+ 1 90.0338 0.49
91.0417 C6H5N+ 1 91.0417 0.65
98.9996 C5H4Cl+ 1 98.9996 0.36
101.017 C3H5N2S+ 1 101.0168 1.83
103.0323 C3H7N2S+ 1 103.0324 -0.93
106.0649 C7H8N+ 1 106.0651 -2.22
108.0444 C6H6NO+ 2 108.0444 0.55
126.0106 C6H5ClN+ 2 126.0105 0.45
127.0185 C6H6ClN+ 1 127.0183 1.27
129.0114 C4H5N2OS+ 1 129.0117 -2.25
132.0556 C7H6N3+ 1 132.0556 -0.03
137.017 C6H5N2S+ 1 137.0168 1.78
144.0212 C6H7ClNO+ 1 144.0211 0.92
165.0479 C8H9N2S+ 1 165.0481 -1.37
228.0434 C6H8N6O2S+ 1 228.0424 4.45
254.0273 C9H9ClN5S+ 1 254.0262 4.29
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
63.023 110688.3 16
65.0385 21680.1 3
72.984 153171.2 22
80.0498 12679.8 1
81.0336 24887.9 3
90.0339 1369961.5 201
91.0417 265315.9 39
98.9996 1280178.8 188
101.017 37893.1 5
103.0323 30760.6 4
106.0649 12403.7 1
108.0444 85710.4 12
126.0106 6795252.3 999
127.0185 61464.9 9
129.0114 15388.2 2
132.0556 40888 6
137.017 15157.9 2
144.0212 312648.4 45
165.0479 8678.4 1
228.0434 58861.2 8
254.0273 58128.2 8
//
