ACCESSION: MSBNK-Eawag-EQ01127001
RECORD_TITLE: Furathiocarb; 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 11270

CH$NAME: Furathiocarb
CH$NAME: (2,2-dimethyl-3H-1-benzofuran-7-yl) N-[butoxycarbonyl(methyl)amino]sulfanyl-N-methylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₆N₂O₅S
CH$EXACT_MASS: 382.1562
CH$SMILES: CCCCOC(=O)N(C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C
CH$IUPAC: InChI=1S/C18H26N2O5S/c1-6-7-11-23-16(21)19(4)26-20(5)17(22)24-14-10-8-9-13-12-18(2,3)25-15(13)14/h8-10H,6-7,11-12H2,1-5H3
CH$LINK: CAS 65907-30-4
CH$LINK: CHEBI 38504
CH$LINK: KEGG C18650
CH$LINK: PUBCHEM CID:47759
CH$LINK: INCHIKEY HAWJXYBZNNRMNO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 43456

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-412
AC$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 13.069 min

MS$FOCUSED_ION: BASE_PEAK 383.1633
MS$FOCUSED_ION: PRECURSOR_M/Z 383.1635
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$SPLASH: splash10-0udj-0691000000-757e31c6be08100a690e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.0059 CH4NS+ 1 62.0059 -0.51
  87.0264 C4H7S+ 1 87.0263 0.68
  90.0373 C3H8NS+ 1 90.0372 1.31
  105.0368 C4H9OS+ 1 105.0369 -0.47
  164.0833 C10H12O2+ 2 164.0832 0.99
  167.0528 C9H11OS+ 1 167.0525 1.85
  177.0368 C10H9OS+ 1 177.0369 -0.08
  180.0689 C6H14NO3S+ 2 180.0689 -0.1
  195.0474 C10H11O2S+ 1 195.0474 0.03
  252.0689 C12H14NO3S+ 2 252.0689 0.14
  270.0803 C12H16NO4S+ 1 270.0795 3.1
  326.142 C16H24NO4S+ 1 326.1421 -0.07
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  62.0059 517984.4 7
  87.0264 693179.9 9
  90.0373 509620.5 7
  105.0368 3346372.8 48
  164.0833 3576408.8 51
  167.0528 1635028.4 23
  177.0368 1103648.9 15
  180.0689 1456472.4 20
  195.0474 40424664 582
  252.0689 69304144 999
  270.0803 2192881.2 31
  326.142 14333647 206
//