ACCESSION: MSBNK-LCSB-LU005953
RECORD_TITLE: Triclopyr; LC-ESI-QFT; MS2; CE: 45; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 59
COMMENT: DATASET 20200303_ENTACT_RP_MIX502
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4237
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4232
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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: OC(=O)COC1=C(Cl)C=C(Cl)C(Cl)=N1
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$LINK: CHEBI 9682
CH$LINK: KEGG C11032
CH$LINK: PUBCHEM CID:41428
CH$LINK: INCHIKEY REEQLXCGVXDJSQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 37801

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.506 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 462.1293
MS$FOCUSED_ION: PRECURSOR_M/Z 253.9184
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 202874.9702148
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 2.99.2

PK$SPLASH: splash10-0002-0900000000-a03fdfd12cac6ee975fd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  183.9133 C4HCl3NO- 1 183.9129 2.28
  195.9129 C5HCl3NO- 1 195.9129 -0.01
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  183.9133 5548 243
  195.9129 22749.6 999
//