ACCESSION: MSBNK-Eawag-EQ304006
RECORD_TITLE: Carbofuran; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-00di-3900000000-836e257234a48d1bc272
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.97
  51.0229 C4H3+ 1 51.0229 0.07
  53.0387 C4H5+ 1 53.0386 2.14
  55.0543 C4H7+ 1 55.0542 0.79
  58.0288 C2H4NO+ 1 58.0287 0.17
  65.0386 C5H5+ 1 65.0386 -0.25
  67.0542 C5H7+ 1 67.0542 -0.25
  77.0385 C6H5+ 1 77.0386 -0.73
  79.0542 C6H7+ 1 79.0542 0.04
  81.0335 C5H5O+ 1 81.0335 -0.01
  81.0698 C6H9+ 1 81.0699 -0.7
  91.0542 C7H7+ 1 91.0542 -0.73
  93.0334 C6H5O+ 1 93.0335 -0.55
  93.0698 C7H9+ 1 93.0699 -0.93
  95.0491 C6H7O+ 1 95.0491 -0.64
  103.0542 C8H7+ 1 103.0542 0.03
  104.0619 C8H8+ 1 104.0621 -1.65
  105.0334 C7H5O+ 1 105.0335 -0.77
  105.0447 C6H5N2+ 1 105.0447 -0.52
  107.0491 C7H7O+ 1 107.0491 -0.39
  109.0284 C6H5O2+ 1 109.0284 0.13
  109.0646 C7H9O+ 1 109.0648 -2.12
  110.0362 C6H6O2+ 1 110.0362 -0.73
  111.0439 C6H7O2+ 1 111.0441 -0.95
  115.0541 C9H7+ 1 115.0542 -1.36
  117.0698 C9H9+ 1 117.0699 -0.74
  119.0491 C8H7O+ 1 119.0491 -0.51
  119.0855 C9H11+ 1 119.0855 -0.14
  123.0439 C7H7O2+ 1 123.0441 -0.94
  128.0619 C10H8+ 1 128.0621 -1.26
  131.0492 C9H7O+ 1 131.0491 0.3
  132.0568 C9H8O+ 1 132.057 -1.11
  137.0596 C8H9O2+ 1 137.0597 -0.77
  147.0804 C10H11O+ 1 147.0804 -0.21
  165.0907 C10H13O2+ 1 165.091 -1.73
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  50.0152 261681.3 1
  51.0229 904607.4 3
  53.0387 766086.8 2
  55.0543 1136693.5 4
  58.0288 8778373.1 34
  65.0386 5944328.8 23
  67.0542 18365621.6 71
  77.0385 7305612.6 28
  79.0542 2014259.1 7
  81.0335 2047708.5 7
  81.0698 507970.5 1
  91.0542 40016379.8 155
  93.0334 1221958.8 4
  93.0698 477852.8 1
  95.0491 43444438.9 168
  103.0542 1797298.5 6
  104.0619 1065767.1 4
  105.0334 10940398 42
  105.0447 4204843 16
  107.0491 2649283.5 10
  109.0284 1892247.1 7
  109.0646 892359.3 3
  110.0362 1340899.8 5
  111.0439 3792646 14
  115.0541 416656.9 1
  117.0698 2084477.2 8
  119.0491 4769700.1 18
  119.0855 5110790.6 19
  123.0439 257693426.6 999
  128.0619 681207.3 2
  131.0492 894463.3 3
  132.0568 1544086.1 5
  137.0596 7884167.7 30
  147.0804 1911129.8 7
  165.0907 814458.4 3
//