ACCESSION: MSBNK-Eawag-EQ00353204
RECORD_TITLE: Picloram; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3532
CH$NAME: Picloram
CH$NAME: 4-amino-3,5,6-trichloropyridine-2-carboxylic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H3Cl3N2O2
CH$EXACT_MASS: 239.9260104
CH$SMILES: C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N
CH$IUPAC: InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13)
CH$LINK: CAS 1330-16-1
CH$LINK: CHEBI 34922
CH$LINK: KEGG C14310
CH$LINK: PUBCHEM CID:15965
CH$LINK: INCHIKEY NQQVFXUMIDALNH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 15170
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-267
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 3.468 min
MS$FOCUSED_ION: BASE_PEAK 240.9333
MS$FOCUSED_ION: PRECURSOR_M/Z 240.9333
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-03di-0390000000-4e798d8cc92e4784b683
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  140.9062 C3Cl3+ 1 140.906 1.09
  159.9589 C5H2Cl2N2+ 1 159.959 -0.23
  167.9169 C4HCl3N+ 1 167.9169 0.11
  194.9278 C5H2Cl3N2+ 1 194.9278 -0.16
  212.9383 C5H4Cl3N2O+ 1 212.9384 -0.37
  240.9332 C6H4Cl3N2O2+ 1 240.9333 -0.34
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  140.9062 242439.6 15
  159.9589 775478.4 49
  167.9169 2766045 174
  194.9278 3059101 193
  212.9383 15801467 999
  240.9332 1397842.5 88
//
