ACCESSION: MSBNK-Eawag-EA294607
RECORD_TITLE: Triclopyr; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0bvj-0900000000-6fdce18854ef502d9b28
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9791 CHClN+ 1 61.9792 -1.34
  62.9631 CClO+ 1 62.9632 -1.41
  83.9759 C4HCl+ 1 83.9761 -2.73
  84.9839 C4H2Cl+ 1 84.984 -0.52
  97.979 C4HClN+ 1 97.9792 -1.66
  99.9945 C7O+ 2 99.9944 1.24
  106.9449 C3HCl2+ 1 106.945 -0.58
  108.9713 C5ClN+ 1 108.9714 -0.35
  109.9791 C5HClN+ 1 109.9792 -0.57
  118.9449 C4HCl2+ 1 118.945 -0.77
  127.9897 C5H3ClNO+ 1 127.9898 -0.69
  133.9557 C4H2Cl2N+ 1 133.9559 -1.13
  143.9401 C5Cl2N+ 1 143.9402 -0.7
  145.9558 C5H2Cl2N+ 1 145.9559 -0.62
  146.9633 C5H3Cl2N+ 1 146.9637 -2.83
  152.906 C4Cl3+ 1 152.906 0
  161.9506 C5H2Cl2NO+ 1 161.9508 -1.27
  163.9663 C5H4Cl2NO+ 1 163.9664 -0.77
  168.9241 C4H2Cl3N+ 1 168.9247 -3.69
  179.9168 C5HCl3N+ 1 179.9169 -0.71
  181.9323 C5H3Cl3N+ 1 181.9326 -1.31
  197.9273 C5H3Cl3NO+ 1 197.9275 -0.87
  237.9303 C3H5Cl3N2O4+ 1 237.9309 -2.53
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  61.9791 14932.1 44
  62.9631 19314.3 57
  83.9759 3713.5 11
  84.9839 8424.7 25
  97.979 7342.7 21
  99.9945 4428.5 13
  106.9449 134991.4 402
  108.9713 16328.2 48
  109.9791 264079.7 788
  118.9449 100446.7 299
  127.9897 35307.1 105
  133.9557 36463.6 108
  143.9401 156518.1 467
  145.9558 287286.5 857
  146.9633 8272 24
  152.906 8889 26
  161.9506 87371.5 260
  163.9663 148989.2 444
  168.9241 7481.4 22
  179.9168 334702.6 999
  181.9323 17430.4 52
  197.9273 107782 321
  237.9303 3069.4 9
//