ACCESSION: MSBNK-Eawag-EA294611
RECORD_TITLE: Triclopyr; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-01ot-0910000000-d86cbaf91e16fe14f0fb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9632 CClO+ 1 62.9632 -0.61
  106.9449 C3HCl2+ 1 106.945 -0.86
  109.9792 C5HClN+ 1 109.9792 -0.48
  127.9897 C5H3ClNO+ 1 127.9898 -0.69
  133.9557 C4H2Cl2N+ 1 133.9559 -1.05
  143.9403 C5Cl2N+ 1 143.9402 0.48
  145.9558 C5H2Cl2N+ 1 145.9559 -0.21
  146.9638 C5H3Cl2N+ 1 146.9637 0.57
  161.9508 C5H2Cl2NO+ 1 161.9508 0.03
  163.9664 C5H4Cl2NO+ 1 163.9664 -0.52
  173.9506 C6H2Cl2NO+ 1 173.9508 -1.24
  179.9168 C5HCl3N+ 1 179.9169 -0.49
  181.9325 C5H3Cl3N+ 1 181.9326 -0.54
  197.9274 C5H3Cl3NO+ 1 197.9275 -0.27
  209.9274 C6H3Cl3NO+ 1 209.9275 -0.3
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  62.9632 19434.1 68
  106.9449 11588.2 40
  109.9792 13695.4 47
  127.9897 4661.7 16
  133.9557 11857.8 41
  143.9403 5337.1 18
  145.9558 285236.6 999
  146.9638 2565.9 8
  161.9508 15049.6 52
  163.9664 267235.6 935
  173.9506 2477.2 8
  179.9168 193528.5 677
  181.9325 248022.7 868
  197.9274 241425.8 845
  209.9274 158090.3 553
//