ACCESSION: MSBNK-Eawag-EQ01131407
RECORD_TITLE: Thiodicarb; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-00di-9000000000-9a8778f3ff718a1145f0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.34
  58.0288 C2H4NO+ 1 58.0287 0.57
  58.9951 C2H3S+ 1 58.995 1.66
  59.9903 CH2NS+ 1 59.9902 0.49
  60.9981 CH3NS+ 1 60.9981 0
  61.0107 C2H5S+ 1 61.0106 0.76
  62.0059 CH4NS+ 1 62.0059 -0.6
  63.9437 S2+ 1 63.9436 2.14
  71.9902 C2H2NS+ 1 71.9902 -0.14
  72.9981 C2H3NS+ 1 72.9981 -0.09
  78.9671 CH3S2+ 1 78.9671 0.14
  88.0215 C3H6NS+ 1 88.0215 -0.17
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  56.0495 500173.8 166
  58.0288 57562.6 19
  58.9951 60135.9 20
  59.9903 576954.1 192
  60.9981 755605.1 251
  61.0107 185264.3 61
  62.0059 703571.3 234
  63.9437 200108.6 66
  71.9902 634904.8 211
  72.9981 2998820.5 999
  78.9671 422131.9 140
  88.0215 1342063.4 447
//