ACCESSION: MSBNK-Eawag-EQ304003
RECORD_TITLE: Carbofuran; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-00di-0900000000-fb307ce637826c8f8ed1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.13
  55.0543 C4H7+ 1 55.0542 0.79
  58.0287 C2H4NO+ 1 58.0287 0
  67.0542 C5H7+ 1 67.0542 -0.55
  91.0541 C7H7+ 1 91.0542 -1.17
  95.049 C6H7O+ 1 95.0491 -1.07
  105.0332 C7H5O+ 1 105.0335 -2.77
  107.049 C7H7O+ 1 107.0491 -1.41
  109.0283 C6H5O2+ 1 109.0284 -1.06
  111.0439 C6H7O2+ 1 111.0441 -1.49
  119.0491 C8H7O+ 1 119.0491 0.07
  119.0854 C9H11+ 1 119.0855 -0.73
  123.0439 C7H7O2+ 1 123.0441 -0.94
  137.0596 C8H9O2+ 1 137.0597 -1.14
  137.0958 C9H13O+ 1 137.0961 -1.98
  147.0803 C10H11O+ 1 147.0804 -0.96
  165.0908 C10H13O2+ 1 165.091 -1.01
  222.1123 C12H16NO3+ 1 222.1125 -0.58
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  51.0229 886576.9 2
  55.0543 845921.7 2
  58.0287 5746777.4 14
  67.0542 935646.1 2
  91.0541 8187669.7 20
  95.049 2103537.4 5
  105.0332 556683.3 1
  107.049 538439.4 1
  109.0283 2301599.5 5
  111.0439 4197194.4 10
  119.0491 665234 1
  119.0854 12583621.5 32
  123.0439 390428942.5 999
  137.0596 28238128.1 72
  137.0958 1877978.3 4
  147.0803 12128168.6 31
  165.0908 157242029.1 402
  222.1123 468480.3 1
//