ACCESSION: MSBNK-Eawag-EQ01131401
RECORD_TITLE: Thiodicarb; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11314

CH$NAME: Thiodicarb
CH$NAME: Larvin
CH$NAME: methyl N-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxyethanimidothioate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₈N₄O₄S₃
CH$EXACT_MASS: 354.0490
CH$SMILES: CC(=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC)SC
CH$IUPAC: InChI=1S/C10H18N4O4S3/c1-7(19-5)11-17-9(15)13(3)21-14(4)10(16)18-12-8(2)20-6/h1-6H3
CH$LINK: CAS 59669-26-0
CH$LINK: PUBCHEM CID:62155
CH$LINK: INCHIKEY XDOTVMNBCQVZKG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 55985

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-383
AC$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 6.183 min

MS$FOCUSED_ION: BASE_PEAK 355.0563
MS$FOCUSED_ION: PRECURSOR_M/Z 355.0563
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 3.11.0.1

PK$SPLASH: splash10-000i-9500000000-2922752cb29125e3c090
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0055 CH5OS+ 1 65.0056 -0.83
  78.9671 CH3S2+ 1 78.9671 0.14
  88.0215 C3H6NS+ 1 88.0215 -0.6
  91.0215 C3H7OS+ 1 91.0212 2.92
  106.0321 C3H8NOS+ 1 106.0321 0
  107.9936 C2H6NS2+ 1 107.9936 -0.58
  122.0272 C3H8NO2S+ 1 122.027 1.69
  149.0201 C4H9N2S2+ 1 149.0202 -0.66
  163.0534 C5H11N2O2S+ 1 163.0536 -0.87
  190.9573 C4H3N2O3S2+ 1 190.958 -3.24
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  65.0055 67274.3 4
  78.9671 107881.2 7
  88.0215 13814012 999
  91.0215 46780.8 3
  106.0321 151360.3 10
  107.9936 4773070.5 345
  122.0272 211854.2 15
  149.0201 1921753.5 138
  163.0534 1316995.8 95
  190.9573 376960.2 27
//