MassBank Record: MSBNK-Eawag-EQ372407
ACCESSION: MSBNK-Eawag-EQ372407
RECORD_TITLE: Thiram; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3724
CH$NAME: Thiram
CH$NAME: Dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C6H12N2S4
CH$EXACT_MASS: 239.98833
CH$SMILES: CN(C)C(=S)SSC(=S)N(C)C
CH$IUPAC: InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3
CH$LINK: CAS
137-26-8
CH$LINK: CHEBI
9495
CH$LINK: KEGG
C11160
CH$LINK: PUBCHEM
CID:5455
CH$LINK: INCHIKEY
KUAZQDVKQLNFPE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5256
CH$LINK: COMPTOX
DTXSID5021332
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 6.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 240.995
MS$FOCUSED_ION: PRECURSOR_M/Z 240.9956
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 1.9.6
PK$SPLASH: splash10-00dr-9000000000-b0e28e2ac94e3d91d4fc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -0.12
56.0495 C3H6N+ 1 56.0495 0.26
58.0652 C3H8N+ 1 58.0651 0.76
58.995 C2H3S+ 1 58.995 0.38
59.9665 COS+ 1 59.9664 0.72
59.9903 CH2NS+ 1 59.9902 0.23
60.9981 CH3NS+ 1 60.9981 0.14
61.0106 C2H5S+ 1 61.0106 0.04
63.9436 S2+ 1 63.9436 -0.21
65.0385 C5H5+ 1 65.0386 -0.87
67.0541 C5H7+ 1 67.0542 -1.29
71.9902 C2H2NS+ 1 71.9902 -0.09
72.998 C2H3NS+ 1 72.9981 -0.43
76.0215 C2H6NS+ 1 76.0215 -0.61
76.9514 CHS2+ 1 76.9514 -0.76
79.0541 C6H7+ 1 79.0542 -1.35
88.0215 C3H6NS+ 1 88.0215 -0.08
95.0491 C6H7O+ 1 95.0491 -0.54
105.0448 C6H5N2+ 1 105.0447 0.91
119.9936 C3H6NS2+ 1 119.9936 0.1
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
55.0542 7541.6 3
56.0495 319015.4 146
58.0652 13292.1 6
58.995 3465.5 1
59.9665 12958.8 5
59.9903 3220.1 1
60.9981 104872 48
61.0106 75206.8 34
63.9436 49858.6 22
65.0385 2429 1
67.0541 2811.2 1
71.9902 384614.5 177
72.998 2059279.9 948
76.0215 518938 238
76.9514 63366.2 29
79.0541 8234.6 3
88.0215 2169791.2 999
95.0491 7585.8 3
105.0448 5964 2
119.9936 38571.8 17
//