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MassBank Record: MSBNK-Eawag-EA066304

Flufenacet ESA; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+

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

ACCESSION: MSBNK-Eawag-EA066304
RECORD_TITLE: Flufenacet ESA; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [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 7500
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$SPLASH: splash10-03di-0930000000-cf324bf18e1fcccb6769
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0128 C2H3O2+ 1 59.0128 1.43
  109.0448 C7H6F+ 1 109.0448 -0.14
  112.0558 C6H7FN+ 2 112.0557 0.59
  124.0557 C7H7FN+ 2 124.0557 0.29
  135.048 C8H6FN+ 2 135.0479 1.05
  152.0506 C8H7FNO+ 2 152.0506 0.01
  154.0663 C8H9FNO+ 2 154.0663 0.4
  216.0124 C8H7FNO3S+ 2 216.0125 -0.69
  234.0232 C8H9FNO4S+ 1 234.0231 0.54
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  59.0128 4292.3 14
  109.0448 8166.7 27
  112.0558 297258.1 999
  124.0557 33553.8 112
  135.048 12692.9 42
  152.0506 44087.5 148
  154.0663 19457 65
  216.0124 98291.3 330
  234.0232 80802.5 271
//

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