ACCESSION: MSBNK-Eawag-EA294612
RECORD_TITLE: Triclopyr; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-01r2-0900000000-9525e3b8bb0431f91ec6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9632 CClO+ 1 62.9632 -0.61
  84.9841 C4H2Cl+ 1 84.984 1.72
  99.9945 C7O+ 2 99.9944 1.34
  106.945 C3HCl2+ 1 106.945 -0.3
  108.971 C5ClN+ 1 108.9714 -3.56
  109.9792 C5HClN+ 1 109.9792 -0.48
  118.9449 C4HCl2+ 1 118.945 -0.69
  127.9896 C5H3ClNO+ 1 127.9898 -1.15
  133.9558 C4H2Cl2N+ 1 133.9559 -0.75
  143.9401 C5Cl2N+ 1 143.9402 -0.7
  145.9558 C5H2Cl2N+ 1 145.9559 -0.21
  146.9634 C5H3Cl2N+ 1 146.9637 -1.95
  161.9507 C5H2Cl2NO+ 1 161.9508 -0.34
  163.9663 C5H4Cl2NO+ 1 163.9664 -0.7
  179.9168 C5HCl3N+ 1 179.9169 -0.38
  179.961 C5H4Cl2NO2+ 1 179.9614 -2.11
  181.9325 C5H3Cl3N+ 1 181.9326 -0.43
  197.9274 C5H3Cl3NO+ 1 197.9275 -0.47
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  62.9632 16904.4 63
  84.9841 3023.5 11
  99.9945 2965.8 11
  106.945 44506.3 166
  108.971 2034.8 7
  109.9792 71310.7 266
  118.9449 12964.9 48
  127.9896 13290.9 49
  133.9558 22890.3 85
  143.9401 34526.4 128
  145.9558 264222.3 986
  146.9634 6591 24
  161.9507 29817.5 111
  163.9663 192485.2 718
  179.9168 267680.7 999
  179.961 13542.9 50
  181.9325 59415.6 221
  197.9274 162830.1 607
//