ACCESSION: MSBNK-Eawag-EQ01127009
RECORD_TITLE: Furathiocarb; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-0v00-9200000000-37da240233c8a83ed6b5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 0.48
  53.0386 C4H5+ 1 53.0386 0.08
  55.0178 C3H3O+ 1 55.0178 -1.16
  56.9795 C2HS+ 1 56.9793 2.05
  58.0288 C2H4NO+ 1 58.0287 0.85
  58.9951 C2H3S+ 1 58.995 1.28
  62.0059 CH4NS+ 1 62.0059 0.17
  63.0229 C5H3+ 1 63.0229 0.32
  65.0386 C5H5+ 1 65.0386 -0.27
  66.0465 C5H6+ 1 66.0464 1.46
  67.0544 C5H7+ 1 67.0542 2.2
  68.9795 C3HS+ 1 68.9793 1.95
  70.995 C3H3S+ 1 70.995 0.09
  77.0386 C6H5+ 1 77.0386 -0.1
  78.0465 C6H6+ 1 78.0464 1.39
  79.0544 C6H7+ 1 79.0542 2.07
  81.0334 C5H5O+ 1 81.0335 -1.3
  84.9744 C3HOS+ 1 84.9743 1.34
  89.0386 C7H5+ 1 89.0386 0.55
  91.0542 C7H7+ 1 91.0542 -0.04
  94.0412 C6H6O+ 1 94.0413 -0.89
  95.0494 C6H7O+ 1 95.0491 2.85
  97.0107 C5H5S+ 1 97.0106 0.37
  102.0464 C8H6+ 1 102.0464 0.27
  103.0542 C8H7+ 1 103.0542 -0.31
  105.0447 C6H5N2+ 1 105.0447 0
  115.0543 C9H7+ 1 115.0542 0.34
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  51.023 5431969.5 551
  53.0386 7703423 782
  55.0178 966815.2 98
  56.9795 1045334.4 106
  58.0288 830068.8 84
  58.9951 1160835.8 117
  62.0059 467290.7 47
  63.0229 1327728.5 134
  65.0386 6658902.5 676
  66.0465 1313348.9 133
  67.0544 612315.2 62
  68.9795 2228166.5 226
  70.995 605900.6 61
  77.0386 9831300 999
  78.0465 925190.8 94
  79.0544 1420389 144
  81.0334 948385.5 96
  84.9744 672929.2 68
  89.0386 1495464.6 151
  91.0542 6376995 647
  94.0412 868297.8 88
  95.0494 2719028.8 276
  97.0107 2202325.5 223
  102.0464 460316.3 46
  103.0542 3353142.2 340
  105.0447 3912115 397
  115.0543 5820870.5 591
//