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MassBank Record: MSBNK-Eawag-EA066310

Flufenacet ESA; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EA066310
RECORD_TITLE: Flufenacet ESA; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 663

CH$NAME: Flufenacet ESA
CH$NAME: 2-[(4-Fluorophenyl)(isopropyl)amino]-2-oxoethanesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H14FNO4S
CH$EXACT_MASS: 275.0628
CH$SMILES: Fc1ccc(cc1)N(C(C)C)C(=O)CS(O)(=O)=O
CH$IUPAC: InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17)
CH$LINK: PUBCHEM CID:16212225
CH$LINK: INCHIKEY SZCMHDLOUVZYST-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 17340103
CH$LINK: COMPTOX DTXSID60891451

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
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 15000
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 6.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 276.0707
MS$FOCUSED_ION: PRECURSOR_M/Z 276.07
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 1.3.1

PK$SPLASH: splash10-03di-0940000000-775d41eba6bf38f75a95
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0127 C2H3O2+ 1 59.0128 -0.27
  109.0448 C7H6F+ 1 109.0448 0.23
  112.0557 C6H7FN+ 2 112.0557 0.14
  124.0557 C7H7FN+ 2 124.0557 -0.35
  135.0478 C8H6FN+ 2 135.0479 -0.95
  152.0506 C8H7FNO+ 2 152.0506 -0.25
  154.0662 C8H9FNO+ 2 154.0663 -0.51
  216.0125 C8H7FNO3S+ 2 216.0125 -0.32
  234.023 C8H9FNO4S+ 2 234.0231 -0.4
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  59.0127 1972.8 18
  109.0448 2585.7 23
  112.0557 107653.2 999
  124.0557 16096.4 149
  135.0478 5568.3 51
  152.0506 19589.2 181
  154.0662 9193.5 85
  216.0125 38602.6 358
  234.023 33866.7 314
//

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