ACCESSION: MSBNK-Eawag-EQ01131511
RECORD_TITLE: Thiofanox; LC-ESI-QFT; MS2; CE: 30%; 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 11315

CH$NAME: Thiofanox
CH$NAME: [(3,3-dimethyl-1-methylsulfanylbutan-2-ylidene)amino] N-methylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₈N₂O₂S
CH$EXACT_MASS: 218.1089
CH$SMILES: CC(C)(C)C(=NOC(=O)NC)CSC
CH$IUPAC: InChI=1S/C9H18N2O2S/c1-9(2,3)7(6-14-5)11-13-8(12)10-4/h6H2,1-5H3,(H,10,12)
CH$LINK: CAS 39196-18-4
CH$LINK: CHEBI 38549
CH$LINK: PUBCHEM CID:38235
CH$LINK: INCHIKEY FZSVSABTBYGOQH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 35048

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-245
AC$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 6.484 min

MS$FOCUSED_ION: BASE_PEAK 302.1748
MS$FOCUSED_ION: PRECURSOR_M/Z 219.1162
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$SPLASH: splash10-0a4i-9100000000-6be761f4472907eebc9b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -0.77
  61.0106 C2H5S+ 1 61.0106 -1.42
  76.0392 C2H6NO2+ 1 76.0393 -0.81
  144.0841 C7H14NS+ 1 144.0841 -0.19
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  57.0698 105179.2 999
  61.0106 32739.9 310
  76.0392 21399 203
  144.0841 34945 331
//