ACCESSION: MSBNK-Eawag-EQ01127006
RECORD_TITLE: Furathiocarb; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-002b-3900000000-892749d7d7da66c90a29
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.44
  55.0178 C3H3O+ 1 55.0178 0.02
  55.0543 C4H7+ 1 55.0542 0.69
  57.07 C4H9+ 1 57.0699 1.87
  58.0287 C2H4NO+ 1 58.0287 0.13
  58.9949 C2H3S+ 1 58.995 -2.27
  62.0058 CH4NS+ 1 62.0059 -1.06
  65.0388 C5H5+ 1 65.0386 4.19
  67.0543 C5H7+ 1 67.0542 0.61
  77.0387 C6H5+ 1 77.0386 1.98
  79.0542 C6H7+ 1 79.0542 0.14
  81.0337 C5H5O+ 1 81.0335 2
  81.07 C6H9+ 1 81.0699 1.89
  84.9742 C3HOS+ 1 84.9743 -1.26
  90.0374 C3H8NS+ 1 90.0372 2.08
  91.0542 C7H7+ 1 91.0542 0.13
  93.07 C7H9+ 1 93.0699 1.35
  94.0413 C6H6O+ 1 94.0413 -0.64
  95.0489 C6H7O+ 1 95.0491 -2.45
  97.0106 C5H5S+ 1 97.0106 -0.58
  103.0543 C8H7+ 1 103.0542 0.43
  105.0447 C6H5N2+ 1 105.0447 -0.21
  105.0697 C8H9+ 2 105.0699 -1.28
  107.0494 C7H7O+ 1 107.0491 2.43
  109.0284 C6H5O2+ 1 109.0284 -0.29
  109.0648 C7H9O+ 1 109.0648 0.47
  115.0544 C9H7+ 1 115.0542 1.14
  116.062 C9H8+ 1 116.0621 -0.36
  117.0697 C9H9+ 2 117.0699 -1.63
  118.0774 C9H10+ 2 118.0777 -2.88
  119.0495 C8H7O+ 1 119.0491 3.01
  121.0648 C8H9O+ 1 121.0648 -0.26
  122.0358 C7H6O2+ 1 122.0362 -3.16
  123.0441 C7H7O2+ 1 123.0441 0.67
  125.0055 C6H5OS+ 1 125.0056 -0.4
  131.0491 C9H7O+ 2 131.0491 -0.04
  134.0186 C8H6S+ 1 134.0185 0.85
  134.0728 C9H10O+ 1 134.0726 1.26
  139.0212 C7H7OS+ 1 139.0212 0.1
  143.0494 C10H7O+ 1 143.0491 1.66
  144.0568 C10H8O+ 2 144.057 -1.19
  145.065 C10H9O+ 1 145.0648 1.36
  146.0727 C10H10O+ 2 146.0726 0.53
  147.0441 C9H7O2+ 2 147.0441 0.09
  149.0426 C9H9S+ 1 149.0419 4.71
  149.0599 C9H9O2+ 1 149.0597 1.24
  161.0599 C10H9O2+ 1 161.0597 1.35
  162.0676 C10H10O2+ 2 162.0675 0.51
  164.0833 C10H12O2+ 2 164.0832 0.71
  167.0525 C9H11OS+ 1 167.0525 -0.25
  177.0365 C10H9OS+ 1 177.0369 -2.06
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  53.0386 1933905.1 97
  55.0178 1497965.2 75
  55.0543 1288900.4 64
  57.07 1493505.8 75
  58.0287 989699.4 49
  58.9949 2048682.4 102
  62.0058 3428537 172
  65.0388 999528.2 50
  67.0543 917969.2 46
  77.0387 1195355.9 60
  79.0542 3521118.5 176
  81.0337 622748.5 31
  81.07 1151008.6 57
  84.9742 4214881 211
  90.0374 840148.1 42
  91.0542 5643757 283
  93.07 1237443.5 62
  94.0413 1368377 68
  95.0489 852706.8 42
  97.0106 19874094 999
  103.0543 6239293 313
  105.0447 638666 32
  105.0697 7242260 364
  107.0494 1604938.8 80
  109.0284 7232952 363
  109.0648 980087.1 49
  115.0544 5575946.5 280
  116.062 6136104 308
  117.0697 2959428.2 148
  118.0774 709422.4 35
  119.0495 998287.2 50
  121.0648 5426880 272
  122.0358 3877037.2 194
  123.0441 4825287.5 242
  125.0055 18828232 946
  131.0491 8279445 416
  134.0186 2423240.2 121
  134.0728 815561.2 40
  139.0212 1686106 84
  143.0494 527916.6 26
  144.0568 5694891 286
  145.065 1605951 80
  146.0727 1247217.1 62
  147.0441 5765279 289
  149.0426 1562351.5 78
  149.0599 8557812 430
  161.0599 1656914.6 83
  162.0676 5950575.5 299
  164.0833 1023264.8 51
  167.0525 3014280.5 151
  177.0365 1701610.4 85
//