ACCESSION: MSBNK-Eawag-EA013406
RECORD_TITLE: Fluroxypyr; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 6.9 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$SPLASH: splash10-001j-0900000000-133260acec80cbe61be9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  90.9743 C3HClF+ 1 90.9745 -2.55
  106.9446 C3HCl2+ 1 106.945 -3.38
  117.9855 C4H2ClFN+ 1 117.9854 0.67
  124.9355 C3Cl2F+ 1 124.9356 -0.48
  125.9982 C5H3ClN2+ 2 125.9979 1.85
  133.9557 C4H2Cl2N+ 1 133.9559 -0.98
  143.9886 C5H2ClFN2+ 1 143.9885 0.8
  144.9959 C5H3ClFN2+ 1 144.9963 -2.83
  146.0042 C5H4ClFN2+ 1 146.0042 0.1
  151.9464 C4HCl2FN+ 1 151.9465 -0.13
  160.9668 C5H3Cl2N2+ 2 160.9668 0
  163.0068 C5H5ClFN2O+ 1 163.0069 -0.71
  178.9572 C5H2Cl2FN2+ 1 178.9574 -0.88
  178.9773 C5H5Cl2N2O+ 2 178.9773 -0.47
  180.9729 C5H4Cl2FN2+ 1 180.973 -0.76
  196.9677 C5H4Cl2FN2O+ 1 196.9679 -1.13
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  90.9743 9488.6 66
  106.9446 7097 49
  117.9855 6109.7 42
  124.9355 9110.6 63
  125.9982 5604.5 39
  133.9557 21414 149
  143.9886 9701.4 67
  144.9959 17272.7 120
  146.0042 40335.5 280
  151.9464 23212.3 161
  160.9668 33571.1 233
  163.0068 47904.8 333
  178.9572 38320.5 266
  178.9773 41621.7 289
  180.9729 143417.4 999
  196.9677 72788.8 507
//