ACCESSION: MSBNK-Eawag-EQ01131409
RECORD_TITLE: Thiodicarb; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-00di-9000000000-09cdd4708307eadfe687
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.48
  58.9951 C2H3S+ 1 58.995 1.14
  59.9901 CH2NS+ 1 59.9902 -1.68
  60.998 CH3NS+ 1 60.9981 -0.63
  62.0058 CH4NS+ 1 62.0059 -1.4
  63.9435 S2+ 1 63.9436 -0.9
  71.9903 C2H2NS+ 1 71.9902 0.07
  72.9981 C2H3NS+ 1 72.9981 -0.19
  88.0218 C3H6NS+ 1 88.0215 2.78
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  56.0495 154480.3 106
  58.9951 71381.4 49
  59.9901 320105.6 221
  60.998 411528.9 284
  62.0058 136302.5 94
  63.9435 340567.1 235
  71.9903 1058959.6 733
  72.9981 1442971.5 999
  88.0218 54061.2 37
//