ACCESSION: MSBNK-Eawag-EQ01127008
RECORD_TITLE: Furathiocarb; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-0v00-9300000000-539dffc899e42f6b899f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.35
  53.0386 C4H5+ 1 53.0386 0.3
  55.0178 C3H3O+ 1 55.0178 0.02
  55.0542 C4H7+ 1 55.0542 -0.62
  56.9796 C2HS+ 1 56.9793 4.19
  58.0288 C2H4NO+ 1 58.0287 0.72
  58.995 C2H3S+ 1 58.995 0.7
  63.023 C5H3+ 1 63.0229 1.41
  65.0387 C5H5+ 1 65.0386 1.38
  66.0463 C5H6+ 1 66.0464 -1.55
  67.0541 C5H7+ 1 67.0542 -1.33
  68.9794 C3HS+ 1 68.9793 0.51
  70.9951 C3H3S+ 1 70.995 0.95
  77.0386 C6H5+ 1 77.0386 0.3
  79.0544 C6H7+ 1 79.0542 2.55
  81.0335 C5H5O+ 1 81.0335 0.11
  84.9743 C3HOS+ 1 84.9743 0.71
  89.0386 C7H5+ 1 89.0386 0.04
  91.0542 C7H7+ 1 91.0542 -0.37
  94.0414 C6H6O+ 1 94.0413 0.65
  95.0489 C6H7O+ 1 95.0491 -2.61
  97.0107 C5H5S+ 1 97.0106 0.6
  102.0464 C8H6+ 1 102.0464 0.04
  103.0543 C8H7+ 1 103.0542 0.36
  105.0444 C6H5N2+ 1 105.0447 -3.05
  105.0698 C8H9+ 1 105.0699 -0.27
  107.0492 C7H7O+ 1 107.0491 0.22
  115.0542 C9H7+ 1 115.0542 -0.46
  116.062 C9H8+ 1 116.0621 -0.36
  117.0701 C9H9+ 1 117.0699 2.02
  123.0439 C7H7O2+ 1 123.0441 -1.5
  131.0494 C9H7O+ 1 131.0491 1.94
  134.0188 C8H6S+ 1 134.0185 2.44
  147.044 C9H7O2+ 2 147.0441 -0.12
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  51.0229 2641266.2 288
  53.0386 8923138 975
  55.0178 1197031.1 130
  55.0542 838308.4 91
  56.9796 766859.4 83
  58.0288 759983.1 83
  58.995 1461869.1 159
  63.023 591924.6 64
  65.0387 5055902.5 552
  66.0463 2259299.8 246
  67.0541 1037047.9 113
  68.9794 1423554.5 155
  70.9951 460672.7 50
  77.0386 9138957 999
  79.0544 2654302.5 290
  81.0335 1993184.6 217
  84.9743 1682840.6 183
  89.0386 1201550.1 131
  91.0542 6631156 724
  94.0414 928965.8 101
  95.0489 2246737.8 245
  97.0107 6495200 710
  102.0464 455128 49
  103.0543 8153459.5 891
  105.0444 2353029.2 257
  105.0698 956038.6 104
  107.0492 511242 55
  115.0542 7801130 852
  116.062 651327.2 71
  117.0701 764069.3 83
  123.0439 396839.5 43
  131.0494 725788.1 79
  134.0188 751336.9 82
  147.044 609551.9 66
//