ACCESSION: MSBNK-Eawag-EQ01127005
RECORD_TITLE: Furathiocarb; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-01ta-2900000000-a0fec9179b97b538fdb9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 0.92
  55.0542 C4H7+ 1 55.0542 -0.07
  57.0699 C4H9+ 1 57.0699 0.2
  58.0287 C2H4NO+ 1 58.0287 0
  58.9952 C2H3S+ 1 58.995 2.71
  62.0059 CH4NS+ 1 62.0059 -0.14
  67.0542 C5H7+ 1 67.0542 -0.76
  76.0396 C2H6NO2+ 1 76.0393 3.88
  79.0542 C6H7+ 1 79.0542 -0.63
  81.0697 C6H9+ 1 81.0699 -1.59
  84.9741 C3HOS+ 1 84.9743 -1.98
  90.0372 C3H8NS+ 1 90.0372 0.38
  91.0542 C7H7+ 1 91.0542 -0.62
  93.07 C7H9+ 1 93.0699 1.52
  97.0106 C5H5S+ 1 97.0106 -0.81
  103.054 C8H7+ 2 103.0542 -2.31
  105.0698 C8H9+ 1 105.0699 -0.56
  107.0489 C7H7O+ 1 107.0491 -2.21
  107.0859 C8H11+ 1 107.0855 3.84
  109.0285 C6H5O2+ 1 109.0284 0.48
  109.0652 C7H9O+ 1 109.0648 3.83
  111.0264 C6H7S+ 1 111.0263 0.92
  115.0542 C9H7+ 1 115.0542 0.08
  116.062 C9H8+ 1 116.0621 -0.23
  117.0702 C9H9+ 1 117.0699 2.67
  118.0778 C9H10+ 1 118.0777 0.74
  122.0362 C7H6O2+ 1 122.0362 -0.47
  123.0439 C7H7O2+ 1 123.0441 -1.37
  125.0055 C6H5OS+ 1 125.0056 -0.52
  131.0489 C9H7O+ 2 131.0491 -2.13
  133.0647 C9H9O+ 2 133.0648 -0.7
  134.0189 C8H6S+ 1 134.0185 2.9
  134.0724 C9H10O+ 2 134.0726 -1.24
  135.0808 C9H11O+ 1 135.0804 2.74
  139.0215 C7H7OS+ 1 139.0212 2.07
  139.0578 C8H11S+ 1 139.0576 1.46
  143.0495 C10H7O+ 1 143.0491 2.62
  144.0568 C10H8O+ 2 144.057 -0.87
  145.0653 C10H9O+ 1 145.0648 3.46
  146.0723 C10H10O+ 2 146.0726 -1.97
  147.0438 C9H7O2+ 2 147.0441 -1.68
  149.0426 C9H9S+ 1 149.0419 4.6
  149.0599 C9H9O2+ 1 149.0597 1.04
  153.0372 C8H9OS+ 1 153.0369 2.29
  161.0592 C10H9O2+ 2 161.0597 -2.91
  162.0675 C10H10O2+ 2 162.0675 -0.34
  164.0831 C10H12O2+ 2 164.0832 -0.41
  167.0523 C9H11OS+ 1 167.0525 -1.17
  177.0361 C10H9OS+ 1 177.0369 -4.39
  195.0476 C10H11O2S+ 1 195.0474 1.12
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  55.0179 1522729.9 69
  55.0542 1140838.5 51
  57.0699 2291398.5 104
  58.0287 1058849.9 48
  58.9952 1679525.2 76
  62.0059 3248686.2 148
  67.0542 447565.4 20
  76.0396 1153511.1 52
  79.0542 1964265.2 89
  81.0697 761473 34
  84.9741 4222173 192
  90.0372 1364202.5 62
  91.0542 2977727.2 135
  93.07 759729.4 34
  97.0106 8145765 371
  103.054 2011413.5 91
  105.0698 5780713 263
  107.0489 1380498.9 62
  107.0859 748218.6 34
  109.0285 4767507.5 217
  109.0652 953028.8 43
  111.0264 749752.8 34
  115.0542 3011131.5 137
  116.062 3744081.8 170
  117.0702 885761.9 40
  118.0778 673046.2 30
  122.0362 2954518 134
  123.0439 4771859.5 217
  125.0055 21922922 999
  131.0489 5221596.5 237
  133.0647 2913021.5 132
  134.0189 1664531.5 75
  134.0724 1212582 55
  135.0808 780073.1 35
  139.0215 1031291.8 46
  139.0578 1196424.5 54
  143.0495 1065663.6 48
  144.0568 5192355 236
  145.0653 903028.8 41
  146.0723 1638995.9 74
  147.0438 2875284 131
  149.0426 2737783 124
  149.0599 12576842 573
  153.0372 1657930.9 75
  161.0592 1896581.5 86
  162.0675 14307262 651
  164.0831 5491342.5 250
  167.0523 10069403 458
  177.0361 3191375 145
  195.0476 3330976.5 151
//