ACCESSION: MSBNK-Eawag-EQ00353206
RECORD_TITLE: Picloram; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-066u-0900000000-dec82c044d19cb319da3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  82.945 CHCl2+ 1 82.945 0.45
  98.9872 C4H2ClN+ 1 98.987 2.11
  106.9451 C3HCl2+ 1 106.945 0.69
  131.9402 C4Cl2N+ 1 131.9402 0.12
  133.9558 C4H2Cl2N+ 1 133.9559 -0.95
  140.9061 C3Cl3+ 1 140.906 0.66
  158.9513 C5HCl2N2+ 1 158.9511 0.79
  159.959 C5H2Cl2N2+ 1 159.959 0.44
  167.917 C4HCl3N+ 1 167.9169 0.56
  194.9281 C5H2Cl3N2+ 1 194.9278 1.25
  212.9384 C5H4Cl3N2O+ 1 212.9384 -0.01
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  82.945 227396.7 34
  98.9872 80444.1 12
  106.9451 343430.9 52
  131.9402 571440.1 87
  133.9558 274127.2 42
  140.9061 5377638.5 824
  158.9513 208377.6 31
  159.959 4250965 651
  167.917 6517776.5 999
  194.9281 883440.6 135
  212.9384 1449434.9 222
//
