ACCESSION: MSBNK-Eawag-EA294605
RECORD_TITLE: Triclopyr; LC-ESI-ITFT; MS2; CE: 60%; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 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$SPLASH: splash10-01ot-0910000000-341fc2c59a5eae9131fa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9632 CClO+ 1 62.9632 0.34
  106.945 C3HCl2+ 1 106.945 -0.11
  109.9792 C5HClN+ 1 109.9792 -0.39
  127.9895 C5H3ClNO+ 1 127.9898 -2.09
  133.956 C4H2Cl2N+ 1 133.9559 0.81
  145.9559 C5H2Cl2N+ 1 145.9559 0.34
  146.9644 C5H3Cl2N+ 1 146.9637 4.45
  161.9507 C5H2Cl2NO+ 1 161.9508 -0.47
  163.9665 C5H4Cl2NO+ 1 163.9664 0.09
  173.9506 C6H2Cl2NO+ 1 173.9508 -1.18
  179.917 C5HCl3N+ 1 179.9169 0.23
  179.9608 C5H4Cl2NO2+ 1 179.9614 -2.95
  181.9326 C5H3Cl3N+ 1 181.9326 0.23
  197.9275 C5H3Cl3NO+ 1 197.9275 0.03
  209.9273 C6H3Cl3NO+ 1 209.9275 -0.87
  237.9306 C3H5Cl3N2O4+ 1 237.9309 -1.64
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  62.9632 30999.7 70
  106.945 23709.4 54
  109.9792 23068.4 52
  127.9895 9984.6 22
  133.956 18944.2 43
  145.9559 437086.9 999
  146.9644 6224.3 14
  161.9507 27416 62
  163.9665 403837.8 923
  173.9506 6581.1 15
  179.917 273236.2 624
  179.9608 19718.1 45
  181.9326 363877.2 831
  197.9275 340458.6 778
  209.9273 221880.8 507
  237.9306 3879.7 8
//