ACCESSION: MSBNK-Eawag-EA013411
RECORD_TITLE: Fluroxypyr; 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 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$LINK: CHEMSPIDER 45757
CH$LINK: COMPTOX DTXSID2034627

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 6.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 276.9555
MS$FOCUSED_ION: PRECURSOR_M/Z 254.9734
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$SPLASH: splash10-001i-0900000000-10c62f022402d50bc78e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  144.9963 C5H3ClFN2+ 1 144.9963 -0.49
  146.0041 C5H4ClFN2+ 1 146.0042 -0.52
  151.9469 C4HCl2FN+ 1 151.9465 2.7
  160.9666 C5H3Cl2N2+ 1 160.9668 -1.06
  163.0067 C5H5ClFN2O+ 1 163.0069 -1.07
  172.9906 C6H3ClFN2O+ 1 172.9912 -3.73
  178.9572 C5H2Cl2FN2+ 1 178.9574 -0.94
  178.9771 C5H5Cl2N2O+ 2 178.9773 -1.14
  180.9729 C5H4Cl2FN2+ 1 180.973 -0.43
  196.9678 C5H4Cl2FN2O+ 1 196.9679 -0.47
  208.9677 C6H4Cl2FN2O+ 1 208.9679 -1.07
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  144.9963 6759 46
  146.0041 6103.9 41
  151.9469 2298.6 15
  160.9666 11339.7 77
  163.0067 9926.9 67
  172.9906 2537.4 17
  178.9572 9111.9 62
  178.9771 10202.5 69
  180.9729 146317.6 999
  196.9678 33377.1 227
  208.9677 20242.1 138
//