MassBank Record: MSBNK-Eawag-EQ372406
ACCESSION: MSBNK-Eawag-EQ372406
RECORD_TITLE: Thiram; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-000i-9000000000-e674634ee610817bba10
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 0.24
56.0495 C3H6N+ 1 56.0495 0.08
58.0651 C3H8N+ 1 58.0651 -0.44
60.998 CH3NS+ 1 60.9981 -0.35
61.0106 C2H5S+ 1 61.0106 -0.12
63.9436 S2+ 1 63.9436 -0.21
67.0542 C5H7+ 1 67.0542 0.2
71.9902 C2H2NS+ 1 71.9902 -0.09
72.998 C2H3NS+ 1 72.9981 -0.43
76.0215 C2H6NS+ 1 76.0215 -0.74
76.9514 CHS2+ 1 76.9514 -0.89
79.0542 C6H7+ 1 79.0542 -0.21
81.0697 C6H9+ 1 81.0699 -1.93
88.0215 C3H6NS+ 1 88.0215 -0.3
95.0491 C6H7O+ 1 95.0491 -0.64
119.9936 C3H6NS2+ 1 119.9936 0.19
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
55.0542 6179.1 1
56.0495 289397 78
58.0651 23961.6 6
60.998 33424.2 9
61.0106 68678.2 18
63.9436 9092.6 2
67.0542 3769.3 1
71.9902 114962.7 31
72.998 1008979.6 272
76.0215 726300 196
76.9514 79341.6 21
79.0542 6708.6 1
81.0697 5935.7 1
88.0215 3699628 999
95.0491 8284.5 2
119.9936 369325.3 99
//