ACCESSION: MSBNK-Eawag-EA066361
RECORD_TITLE: Flufenacet ESA; LC-ESI-ITFT; MS2; CE: 60%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 5.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 274.0553
MS$FOCUSED_ION: PRECURSOR_M/Z 274.0555
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$SPLASH: splash10-004i-9300000000-61167ebf3d7470b47ac5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  76.9703 CHO2S- 1 76.9703 0.34
  79.9574 O3S- 1 79.9574 0.58
  93.973 CH2O3S- 1 93.973 -0.57
  111.0249 C6H4FO- 1 111.0252 -2.13
  120.9602 C2HO4S- 1 120.9601 0.64
  136.0567 C8H7FN- 2 136.0568 -0.82
  152.0883 C9H11FN- 1 152.0881 1.64
  274.0567 C11H13FNO4S- 1 274.0555 4.49
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  76.9703 492986.7 246
  79.9574 2000093 999
  93.973 24885.8 12
  111.0249 54322.9 27
  120.9602 694556.2 346
  136.0567 54732 27
  152.0883 140240.1 70
  274.0567 34272.1 17
//