ACCESSION: MSBNK-Eawag-EA294613
RECORD_TITLE: Triclopyr; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-0bvj-0900000000-749dc8ee649f9fce6c02
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9791 CHClN+ 1 61.9792 -0.86
  62.9632 CClO+ 1 62.9632 -0.77
  83.9761 C4HCl+ 1 83.9761 -0.11
  84.9839 C4H2Cl+ 1 84.984 -1.11
  97.9793 C4HClN+ 1 97.9792 1.4
  99.9945 C7O+ 2 99.9944 1.74
  106.9449 C3HCl2+ 1 106.945 -0.67
  108.9713 C5ClN+ 1 108.9714 -0.9
  109.9791 C5HClN+ 1 109.9792 -0.66
  118.9449 C4HCl2+ 1 118.945 -0.77
  127.9896 C5H3ClNO+ 1 127.9898 -0.92
  133.9558 C4H2Cl2N+ 1 133.9559 -0.6
  143.9401 C5Cl2N+ 1 143.9402 -0.84
  145.9558 C5H2Cl2N+ 1 145.9559 -0.62
  146.9638 C5H3Cl2N+ 1 146.9637 0.3
  152.9058 C4Cl3+ 1 152.906 -1.24
  161.9507 C5H2Cl2NO+ 1 161.9508 -0.47
  163.9663 C5H4Cl2NO+ 1 163.9664 -1.13
  168.9246 C4H2Cl3N+ 1 168.9247 -0.61
  179.9168 C5HCl3N+ 1 179.9169 -0.83
  181.9322 C5H3Cl3N+ 1 181.9326 -1.86
  197.9273 C5H3Cl3NO+ 1 197.9275 -0.77
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  61.9791 8396.3 44
  62.9632 12404.8 65
  83.9761 2445.4 12
  84.9839 8064.7 42
  97.9793 3342.7 17
  99.9945 2972.8 15
  106.9449 75272.1 397
  108.9713 6059.2 31
  109.9791 149578.2 789
  118.9449 58185.3 307
  127.9896 21144.3 111
  133.9558 18610 98
  143.9401 91214.1 481
  145.9558 152768.3 806
  146.9638 3712.4 19
  152.9058 6168 32
  161.9507 49072.2 259
  163.9663 83180.9 439
  168.9246 2450.2 12
  179.9168 189265.7 999
  181.9322 6365 33
  197.9273 66563 351
//