MassBank Record: EA013457



 Fluroxypyr; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA013457
RECORD_TITLE: Fluroxypyr; LC-ESI-ITFT; MS2; CE: 90%; 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 134

CH$NAME: Fluroxypyr CH$NAME: 2-(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxyacetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H5Cl2FN2O3 CH$EXACT_MASS: 253.9667 CH$SMILES: c1(c(c(c(Cl)c(n1)F)N)Cl)OCC(O)=O CH$IUPAC: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) CH$LINK: CAS 69377-81-7 CH$LINK: PUBCHEM CID:50465 CH$LINK: INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 45757
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (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$CHROMATOGRAPHY: RETENTION_TIME 6.9 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 252.9583 MS$FOCUSED_ION: PRECURSOR_M/Z 252.9588 MS$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$SPLASH: splash10-001j-8900000000-65a7748f842d9ce35557 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 95.005 C4FN2- 1 95.0051 -1.16 131.9412 C4Cl2N- 1 131.9413 -1.12 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 95.005 4268.6 938 131.9412 4544.9 999 //