ACCESSION: MSBNK-Eawag-EQ304005
RECORD_TITLE: Carbofuran; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3040

CH$NAME: Carbofuran
CH$NAME: (2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₅NO₃
CH$EXACT_MASS: 221.10519
CH$SMILES: CC2(C)CC1=C(C(=CC=C1)OC(NC)=O)O2
CH$IUPAC: InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)
CH$LINK: CAS 1563-66-2
CH$LINK: CHEBI 34611
CH$LINK: KEGG C14291
CH$LINK: PUBCHEM CID:2566
CH$LINK: INCHIKEY DUEPRVBVGDRKAG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2468
CH$LINK: COMPTOX DTXSID9020249

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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 35000
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 7.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 222.1124
MS$FOCUSED_ION: PRECURSOR_M/Z 222.1125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.9.6

PK$SPLASH: splash10-00di-1900000000-5cd3bdfd63ba91812779
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.32
  53.0387 C4H5+ 1 53.0386 2.33
  55.0542 C4H7+ 1 55.0542 0.06
  58.0288 C2H4NO+ 1 58.0287 0.34
  65.0385 C5H5+ 1 65.0386 -0.56
  67.0542 C5H7+ 1 67.0542 -0.55
  77.0384 C6H5+ 1 77.0386 -1.9
  79.0542 C6H7+ 1 79.0542 -0.46
  81.0334 C5H5O+ 1 81.0335 -1
  91.0541 C7H7+ 1 91.0542 -0.95
  93.0335 C6H5O+ 1 93.0335 -0.12
  95.0491 C6H7O+ 1 95.0491 -0.85
  103.0541 C8H7+ 1 103.0542 -0.84
  105.0334 C7H5O+ 1 105.0335 -0.87
  105.0447 C6H5N2+ 1 105.0447 -0.33
  107.0491 C7H7O+ 1 107.0491 -0.57
  109.0283 C6H5O2+ 1 109.0284 -0.97
  109.0648 C7H9O+ 1 109.0648 -0.1
  110.0361 C6H6O2+ 1 110.0362 -1.37
  111.0439 C6H7O2+ 1 111.0441 -0.95
  117.0697 C9H9+ 1 117.0699 -1.17
  119.0491 C8H7O+ 1 119.0491 -0.26
  119.0855 C9H11+ 1 119.0855 -0.48
  123.0439 C7H7O2+ 1 123.0441 -0.94
  129.0697 C10H9+ 1 129.0699 -1.29
  132.0569 C9H8O+ 1 132.057 -0.73
  137.0596 C8H9O2+ 1 137.0597 -1.14
  147.0803 C10H11O+ 1 147.0804 -0.89
  165.0908 C10H13O2+ 1 165.091 -1.07
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  51.0229 792482 2
  53.0387 401563.2 1
  55.0542 1694740.6 5
  58.0288 8006797.6 24
  65.0385 2466201 7
  67.0542 6975745.5 21
  77.0384 1927538.9 5
  79.0542 942660.5 2
  81.0334 804166 2
  91.0541 27392280.2 83
  93.0335 944499.6 2
  95.0491 19752292.1 60
  103.0541 689757 2
  105.0334 4084684.5 12
  105.0447 1146009.8 3
  107.0491 2168784.3 6
  109.0283 1710097.1 5
  109.0648 682512.7 2
  110.0361 711235.5 2
  111.0439 4895071.5 14
  117.0697 1459724.1 4
  119.0491 4210341.6 12
  119.0855 8952584.6 27
  123.0439 328849651.7 999
  129.0697 493507.3 1
  132.0569 959515.4 2
  137.0596 16771321.1 50
  147.0803 4483352.2 13
  165.0908 7237899.1 21
//