ACCESSION: MSBNK-Eawag-EQ304002
RECORD_TITLE: Carbofuran; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-014i-0900000000-59bdc6f8164dc530582d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 1.15
  58.0288 C2H4NO+ 1 58.0287 0.17
  91.054 C7H7+ 1 91.0542 -2.71
  109.0283 C6H5O2+ 1 109.0284 -1.25
  111.0438 C6H7O2+ 1 111.0441 -2.48
  119.0854 C9H11+ 1 119.0855 -0.81
  123.0439 C7H7O2+ 1 123.0441 -1.35
  137.0596 C8H9O2+ 1 137.0597 -1.14
  137.0959 C9H13O+ 1 137.0961 -1.54
  147.0802 C10H11O+ 1 147.0804 -1.37
  165.0909 C10H13O2+ 1 165.091 -0.46
  191.07 C11H11O3+ 1 191.0703 -1.57
  222.1122 C12H16NO3+ 1 222.1125 -1.21
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  55.0543 1654635 3
  58.0288 2745756.1 5
  91.054 1589705.1 3
  109.0283 561467.3 1
  111.0438 1166269.8 2
  119.0854 6062545.5 12
  123.0439 176202501.8 375
  137.0596 12538692.5 26
  137.0959 1387294.3 2
  147.0802 6204623.1 13
  165.0909 468246194.6 999
  191.07 806313.3 1
  222.1122 18689980.4 39
//