ACCESSION: MSBNK-Eawag-EQ01131406
RECORD_TITLE: Thiodicarb; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-01p9-9000000000-3d8414b474ddf7fd332a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.2
  58.0287 C2H4NO+ 1 58.0287 -0.15
  59.9902 CH2NS+ 1 59.9902 -0.21
  60.9981 CH3NS+ 1 60.9981 -0.32
  61.0106 C2H5S+ 1 61.0106 -0.86
  62.0059 CH4NS+ 1 62.0059 -0.35
  63.9436 S2+ 1 63.9436 0.35
  71.9903 C2H2NS+ 1 71.9902 0.6
  72.998 C2H3NS+ 1 72.9981 -0.3
  74.0057 C2H4NS+ 1 74.0059 -3.03
  78.967 CH3S2+ 1 78.9671 -0.24
  88.0215 C3H6NS+ 1 88.0215 -0.51
  107.9936 C2H6NS2+ 1 107.9936 -0.16
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  56.0495 967165 174
  58.0287 105471.7 18
  59.9902 809963.2 145
  60.9981 701670.6 126
  61.0106 562612.9 101
  62.0059 1611594.4 290
  63.9436 92841.3 16
  71.9903 274389.3 49
  72.998 2755597.2 496
  74.0057 88932.5 16
  78.967 1138366.8 205
  88.0215 5545900 999
  107.9936 84526.5 15
//