ACCESSION: MSBNK-Eawag-EQ01127002
RECORD_TITLE: Furathiocarb; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0002-0900000000-4a5da795fdb12975f4a6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 -0.14
  62.0059 CH4NS+ 1 62.0059 -0.32
  76.0393 C2H6NO2+ 1 76.0393 -0.54
  87.0264 C4H7S+ 1 87.0263 0.85
  90.0372 C3H8NS+ 1 90.0372 0.21
  105.0369 C4H9OS+ 1 105.0369 0.11
  133.0651 C9H9O+ 1 133.0648 2.17
  135.0804 C9H11O+ 2 135.0804 -0.2
  161.0598 C10H9O2+ 2 161.0597 0.6
  163.0751 C2H15N2O4S+ 2 163.0747 2.64
  164.0832 C10H12O2+ 2 164.0832 0.15
  165.0909 C2H17N2O4S+ 2 165.0904 3.09
  167.0526 C9H11OS+ 1 167.0525 0.3
  177.0367 C10H9OS+ 1 177.0369 -0.77
  180.0693 C6H14NO3S+ 1 180.0689 2.53
  195.0474 C10H11O2S+ 1 195.0474 -0.13
  252.069 C12H14NO3S+ 2 252.0689 0.38
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  57.0699 2295095.2 16
  62.0059 3916928.8 28
  76.0393 1731564.2 12
  87.0264 4995908.5 35
  90.0372 4772777.5 34
  105.0369 6614690 47
  133.0651 745185.6 5
  135.0804 4805556 34
  161.0598 1913771.5 13
  163.0751 1195141.9 8
  164.0832 25503384 183
  165.0909 1004503.9 7
  167.0526 32432250 233
  177.0367 7487289.5 53
  180.0693 1380204.5 9
  195.0474 138883024 999
  252.069 24455360 175
//