ACCESSION: MSBNK-Eawag-EQ01127007
RECORD_TITLE: Furathiocarb; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0fr2-9700000000-9e7bddd377683ae1be8f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0231 C4H3+ 1 51.0229 3.09
  53.0386 C4H5+ 1 53.0386 0.37
  55.0179 C3H3O+ 1 55.0178 1.19
  55.0544 C4H7+ 1 55.0542 2.63
  58.0288 C2H4NO+ 1 58.0287 1.44
  58.9951 C2H3S+ 1 58.995 2.58
  62.006 CH4NS+ 1 62.0059 2.08
  65.0385 C5H5+ 1 65.0386 -0.97
  66.0466 C5H6+ 1 66.0464 2.73
  67.0543 C5H7+ 1 67.0542 1.06
  68.9796 C3HS+ 1 68.9793 3.06
  77.0386 C6H5+ 1 77.0386 -0.2
  78.0463 C6H6+ 1 78.0464 -0.76
  79.0543 C6H7+ 1 79.0542 0.82
  81.0335 C5H5O+ 1 81.0335 0.3
  81.0699 C6H9+ 1 81.0699 0.01
  84.9743 C3HOS+ 1 84.9743 0.17
  91.0542 C7H7+ 1 91.0542 0.21
  93.0699 C7H9+ 1 93.0699 0.78
  94.0415 C6H6O+ 1 94.0413 1.63
  95.049 C6H7O+ 1 95.0491 -1.8
  97.0106 C5H5S+ 1 97.0106 -0.5
  103.0542 C8H7+ 1 103.0542 -0.23
  105.0448 C6H5N2+ 1 105.0447 1.09
  105.0698 C8H9+ 1 105.0699 -0.85
  109.0284 C6H5O2+ 1 109.0284 -0.36
  115.0543 C9H7+ 1 115.0542 0.8
  116.0621 C9H8+ 1 116.0621 0.17
  117.0699 C9H9+ 1 117.0699 -0.06
  119.0494 C8H7O+ 1 119.0491 2.3
  121.0651 C8H9O+ 1 121.0648 2.57
  122.0362 C7H6O2+ 1 122.0362 0.03
  123.0441 C7H7O2+ 1 123.0441 0.67
  125.0058 C6H5OS+ 1 125.0056 1.86
  131.0492 C9H7O+ 1 131.0491 0.55
  134.0183 C8H6S+ 1 134.0185 -1.09
  144.0569 C10H8O+ 2 144.057 -0.66
  145.0643 C10H9O+ 2 145.0648 -3.06
  147.0441 C9H7O2+ 2 147.0441 -0.02
  149.0604 C9H9O2+ 1 149.0597 4.42
  161.0599 C10H9O2+ 1 161.0597 1.26
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  51.0231 465421.3 26
  53.0386 6469349.5 373
  55.0179 1431826.9 82
  55.0544 922688.9 53
  58.0288 1204462.1 69
  58.9951 1664022.1 96
  62.006 1360004.1 78
  65.0385 2794087 161
  66.0466 2045390.5 118
  67.0543 969798.2 56
  68.9796 1022846.9 59
  77.0386 5751558 332
  78.0463 859696.4 49
  79.0543 4249420.5 245
  81.0335 2557839.8 147
  81.0699 721514.7 41
  84.9743 2405571.5 138
  91.0542 9205072 531
  93.0699 1333373.1 77
  94.0415 1784964.6 103
  95.049 1840415.4 106
  97.0106 17294884 999
  103.0542 11768630 679
  105.0448 1741494.1 100
  105.0698 3479772 201
  109.0284 3666971.8 211
  115.0543 8606232 497
  116.0621 4070290 235
  117.0699 2242970.8 129
  119.0494 509797.7 29
  121.0651 2078630 120
  122.0362 791262.5 45
  123.0441 2291052.2 132
  125.0058 3185680 184
  131.0492 3454981 199
  134.0183 2807726.2 162
  144.0569 860607.3 49
  145.0643 480331.5 27
  147.0441 3605987.8 208
  149.0604 1103681 63
  161.0599 1105426.9 63
//