ACCESSION: MSBNK-Eawag-EQ01127003
RECORD_TITLE: Furathiocarb; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0292-0900000000-2b7a750ee4ae4f9b70c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -1.37
  57.0699 C4H9+ 1 57.0699 0.26
  62.0059 CH4NS+ 1 62.0059 0.05
  76.0392 C2H6NO2+ 1 76.0393 -1.24
  85.0105 C4H5S+ 1 85.0106 -1.18
  87.0263 C4H7S+ 1 87.0263 -0.2
  90.037 C3H8NS+ 1 90.0372 -1.99
  105.0365 C4H9OS+ 1 105.0369 -3.01
  107.0491 C7H7O+ 1 107.0491 -0.14
  107.0854 C8H11+ 1 107.0855 -1.07
  125.0054 C6H5OS+ 1 125.0056 -1.43
  133.0646 C9H9O+ 2 133.0648 -1.27
  135.0804 C9H11O+ 2 135.0804 -0.43
  139.0579 C8H11S+ 1 139.0576 2.34
  146.0725 C10H10O+ 2 146.0726 -0.82
  149.042 C9H9S+ 1 149.0419 0.3
  149.0595 C9H9O2+ 2 149.0597 -1.42
  153.0367 C8H9OS+ 1 153.0369 -0.9
  161.0595 C10H9O2+ 2 161.0597 -1.39
  162.0676 C10H10O2+ 2 162.0675 0.13
  163.0752 C2H15N2O4S+ 2 163.0747 3.2
  164.0831 C10H12O2+ 2 164.0832 -0.22
  165.0908 C2H17N2O4S+ 2 165.0904 2.9
  167.0525 C9H11OS+ 1 167.0525 -0.16
  177.0368 C10H9OS+ 1 177.0369 -0.6
  195.0474 C10H11O2S+ 1 195.0474 -0.21
  252.0688 C12H14NO3S+ 2 252.0689 -0.4
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  55.0178 732038.1 10
  57.0699 4903658 70
  62.0059 4708978 67
  76.0392 1113714 16
  85.0105 478822.7 6
  87.0263 1917152.6 27
  90.037 3473867.8 50
  105.0365 828891 11
  107.0491 1182440.4 17
  107.0854 1414268.6 20
  125.0054 2843282.5 41
  133.0646 2020709.8 29
  135.0804 6434046.5 92
  139.0579 758810.8 10
  146.0725 1003286.5 14
  149.042 1769623.1 25
  149.0595 2361012 34
  153.0367 1460743.4 21
  161.0595 4212287 60
  162.0676 13424017 193
  163.0752 874967.8 12
  164.0831 25040132 361
  165.0908 864616.9 12
  167.0525 35786268 516
  177.0368 9298618 134
  195.0474 69185552 999
  252.0688 499335.7 7
//