ACCESSION: MSBNK-Eawag-EQ01127004
RECORD_TITLE: Furathiocarb; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0401-1900000000-da0d2c18975bc095b45b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 0.09
  55.0544 C4H7+ 1 55.0542 2.91
  57.0698 C4H9+ 1 57.0699 -1.07
  58.0286 C2H4NO+ 1 58.0287 -2.37
  58.995 C2H3S+ 1 58.995 0.44
  62.0059 CH4NS+ 1 62.0059 -0.32
  76.0393 C2H6NO2+ 1 76.0393 -0.34
  79.0544 C6H7+ 1 79.0542 1.78
  84.9743 C3HOS+ 1 84.9743 0.44
  85.011 C4H5S+ 1 85.0106 4.11
  87.0266 C4H7S+ 1 87.0263 2.96
  90.0373 C3H8NS+ 1 90.0372 0.81
  91.0541 C7H7+ 1 91.0542 -1.21
  93.0699 C7H9+ 1 93.0699 -0.12
  97.0107 C5H5S+ 1 97.0106 0.84
  105.0699 C8H9+ 1 105.0699 -0.05
  107.0493 C7H7O+ 1 107.0491 1.78
  107.0856 C8H11+ 1 107.0855 0.85
  109.0283 C6H5O2+ 1 109.0284 -0.92
  109.0649 C7H9O+ 1 109.0648 1.38
  115.0543 C9H7+ 1 115.0542 0.21
  116.0622 C9H8+ 1 116.0621 0.89
  117.0701 C9H9+ 1 117.0699 1.89
  122.0362 C7H6O2+ 1 122.0362 -0.22
  123.0439 C7H7O2+ 1 123.0441 -1.12
  125.0055 C6H5OS+ 1 125.0056 -0.64
  131.0494 C9H7O+ 1 131.0491 2.06
  133.0648 C9H9O+ 2 133.0648 -0.01
  134.0725 C9H10O+ 2 134.0726 -0.67
  135.0805 C9H11O+ 1 135.0804 0.25
  139.0215 C7H7OS+ 1 139.0212 2.18
  139.0576 C8H11S+ 1 139.0576 -0.29
  143.049 C10H7O+ 2 143.0491 -1.11
  144.0569 C10H8O+ 2 144.057 -0.24
  145.0652 C10H9O+ 1 145.0648 3.15
  146.0725 C10H10O+ 2 146.0726 -1.03
  147.0447 C9H7O2+ 1 147.0441 4.65
  149.0423 C9H9S+ 1 149.0419 2.66
  149.0599 C9H9O2+ 1 149.0597 1.24
  153.0366 C8H9OS+ 1 153.0369 -1.4
  161.0591 C10H9O2+ 2 161.0597 -3.57
  162.0675 C10H10O2+ 2 162.0675 -0.06
  164.0831 C10H12O2+ 2 164.0832 -0.69
  167.0525 C9H11OS+ 1 167.0525 -0.25
  177.0368 C10H9OS+ 1 177.0369 -0.51
  195.0474 C10H11O2S+ 1 195.0474 -0.28
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  55.0178 1052608.6 36
  55.0544 590141.1 20
  57.0698 4974939.5 171
  58.0286 780398.1 26
  58.995 666775.8 22
  62.0059 4168699.8 143
  76.0393 1240303.1 42
  79.0544 715402.8 24
  84.9743 2011954.8 69
  85.011 677639.2 23
  87.0266 1009007.9 34
  90.0373 2338595 80
  91.0541 942940.8 32
  93.0699 527812.9 18
  97.0107 2291113.2 78
  105.0699 3344551.2 115
  107.0493 1810566.4 62
  107.0856 1200610 41
  109.0283 1160148.5 39
  109.0649 855927.2 29
  115.0543 2455657.8 84
  116.0622 795110.7 27
  117.0701 1211135.5 41
  122.0362 2593057 89
  123.0439 2889960.5 99
  125.0055 15076420 518
  131.0494 1331227.4 45
  133.0648 4649713 159
  134.0725 780173.2 26
  135.0805 3033190.2 104
  139.0215 1013263.8 34
  139.0576 1362376.2 46
  143.049 1183358.2 40
  144.0569 2879156.5 99
  145.0652 596546.8 20
  146.0725 2595046.5 89
  147.0447 770699.8 26
  149.0423 3205769.2 110
  149.0599 11156630 383
  153.0366 2890741 99
  161.0591 3814083 131
  162.0675 23815330 819
  164.0831 18610938 640
  167.0525 29039654 999
  177.0368 9115861 313
  195.0474 25823942 888
//