ACCESSION: MSBNK-Eawag-EQ304004
RECORD_TITLE: Carbofuran; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-00di-0900000000-6d70f3e6615ca3686a4e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 1.33
  58.0288 C2H4NO+ 1 58.0287 0.34
  65.0385 C5H5+ 1 65.0386 -0.87
  67.0542 C5H7+ 1 67.0542 -0.25
  91.0541 C7H7+ 1 91.0542 -1.06
  93.0334 C6H5O+ 1 93.0335 -0.55
  95.0491 C6H7O+ 1 95.0491 -0.85
  105.0333 C7H5O+ 1 105.0335 -1.82
  107.049 C7H7O+ 1 107.0491 -1.04
  109.0283 C6H5O2+ 1 109.0284 -1.15
  109.0647 C7H9O+ 1 109.0648 -0.65
  110.036 C6H6O2+ 1 110.0362 -2.01
  111.0439 C6H7O2+ 1 111.0441 -1.04
  117.0698 C9H9+ 1 117.0699 -0.91
  119.0491 C8H7O+ 1 119.0491 -0.09
  119.0854 C9H11+ 1 119.0855 -0.64
  123.0439 C7H7O2+ 1 123.0441 -0.94
  132.0569 C9H8O+ 1 132.057 -0.8
  137.0596 C8H9O2+ 1 137.0597 -1.06
  137.0958 C9H13O+ 1 137.0961 -1.83
  147.0803 C10H11O+ 1 147.0804 -1.23
  165.0908 C10H13O2+ 1 165.091 -0.95
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  55.0543 716166.3 1
  58.0288 6250541.4 16
  65.0385 543266.8 1
  67.0542 1686183.5 4
  91.0541 14029214.9 37
  93.0334 490370.9 1
  95.0491 6503428.3 17
  105.0333 1035212.4 2
  107.049 1049693.6 2
  109.0283 2167713.5 5
  109.0647 499282.7 1
  110.036 557127.9 1
  111.0439 4702560.2 12
  117.0698 624957.5 1
  119.0491 2007658.3 5
  119.0854 12941427 34
  123.0439 374262151.2 999
  132.0569 623166.7 1
  137.0596 25342800.1 67
  137.0958 1312347.9 3
  147.0803 9666975.2 25
  165.0908 49818256.5 132
//