ACCESSION: MSBNK-Eawag-EA294610
RECORD_TITLE: Triclopyr; LC-ESI-ITFT; MS2; CE: 45%; 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 2946

CH$NAME: Triclopyr
CH$NAME: 2-(3,5,6-trichloropyridin-2-yl)oxyacetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₄Cl₃NO₃
CH$EXACT_MASS: 254.9257
CH$SMILES: ClC1=C(OCC(O)=O)N=C(Cl)C(Cl)=C1
CH$IUPAC: InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)
CH$LINK: CAS 55335-06-3
CH$LINK: KEGG C11032
CH$LINK: PUBCHEM CID:41428
CH$LINK: INCHIKEY REEQLXCGVXDJSQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 37801
CH$LINK: COMPTOX DTXSID0032497

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 10.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 255.9336
MS$FOCUSED_ION: PRECURSOR_M/Z 255.933
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$SPLASH: splash10-0a4i-0980000000-3f376f90fd670f9d06f3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9632 CClO+ 1 62.9632 -0.77
  127.9898 C5H3ClNO+ 1 127.9898 0.02
  145.9558 C5H2Cl2N+ 1 145.9559 -0.76
  161.9508 C5H2Cl2NO+ 1 161.9508 -0.03
  163.9663 C5H4Cl2NO+ 1 163.9664 -0.95
  173.9508 C6H2Cl2NO+ 1 173.9508 -0.09
  179.9168 C5HCl3N+ 1 179.9169 -0.66
  181.9324 C5H3Cl3N+ 1 181.9326 -0.6
  197.9273 C5H3Cl3NO+ 1 197.9275 -0.67
  209.9274 C6H3Cl3NO+ 1 209.9275 -0.3
  237.9217 C7H3Cl3NO2+ 1 237.9224 -2.72
  237.9328 C6H3Cl3N3O+ 1 237.9336 -3.28
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  62.9632 15636.9 19
  127.9898 2279.2 2
  145.9558 119185.7 149
  161.9508 5281.3 6
  163.9663 120083.3 150
  173.9508 2219.5 2
  179.9168 43979 55
  181.9324 357717.8 448
  197.9273 204371.8 256
  209.9274 795983.6 999
  237.9217 3676.7 4
  237.9328 2581.8 3
//