MassBank Record: MSBNK-Eawag-EA295405
ACCESSION: MSBNK-Eawag-EA295405
RECORD_TITLE: Thiacloprid; LC-ESI-ITFT; MS2; CE: 60%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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-0900000000-d3c1eb3cb68065649074
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0228 C5H3+ 1 63.0229 -1.85
72.984 C3H2Cl+ 1 72.984 0.08
90.0338 C6H4N+ 1 90.0338 -0.06
91.0417 C6H5N+ 1 91.0417 0.76
98.9996 C5H4Cl+ 1 98.9996 0.06
108.0443 C6H6NO+ 1 108.0444 -0.56
126.0105 C6H5ClN+ 1 126.0105 -0.11
144.021 C6H7ClNO+ 2 144.0211 -0.19
151.0059 C7H4ClN2+ 1 151.0058 1.04
186.0137 C8H9ClNS+ 1 186.0139 -1.05
211.0095 C9H8ClN2S+ 1 211.0091 1.64
226.0196 C9H9ClN3S+ 1 226.02 -1.87
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
63.0228 63803 1
72.984 65458.6 1
90.0338 1485603.8 26
91.0417 183661.6 3
98.9996 593582.8 10
108.0443 69689.6 1
126.0105 55906031 999
144.021 725209.3 12
151.0059 219006.8 3
186.0137 67337.7 1
211.0095 95749.6 1
226.0196 71192.2 1
//