MassBank Record: MSBNK-Eawag-EA066406
ACCESSION: MSBNK-Eawag-EA066406
RECORD_TITLE: Flufenacet OXA; LC-ESI-ITFT; MS2; CE: 75%; 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 664
CH$NAME: Flufenacet OXA
CH$NAME: [(4-Fluorophenyl)(isopropyl)amino](oxo)acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H12FNO3
CH$EXACT_MASS: 225.0801
CH$SMILES: Fc1ccc(cc1)N(C(C)C)C(=O)C(O)=O
CH$IUPAC: InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16)
CH$LINK: CAS
201668-31-7
CH$LINK: PUBCHEM
CID:16212222
CH$LINK: INCHIKEY
FFKNXXCOXIZLJD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
17340100
CH$LINK: COMPTOX
DTXSID2037552
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 6.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 226.0871
MS$FOCUSED_ION: PRECURSOR_M/Z 226.0874
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-0900000000-85e5bcf48bc285644869
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
83.0292 C5H4F+ 1 83.0292 0.06
95.0289 C6H4F+ 1 95.0292 -2.47
110.0401 C6H5FN+ 1 110.0401 0.06
111.0476 C6H6FN+ 1 111.0479 -2.6
112.0553 C6H7FN+ 1 112.0557 -3.87
122.0399 C7H5FN+ 1 122.0401 -1.59
123.0353 C6H4FN2+ 1 123.0353 -0.02
138.035 C7H5FNO+ 1 138.035 0.23
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
83.0292 518267 34
95.0289 48061.5 3
110.0401 14837993.1 999
111.0476 22719.4 1
112.0553 28566.5 1
122.0399 98305.5 6
123.0353 580624.4 39
138.035 1316178.6 88
//