ACCESSION: MSBNK-Eawag-EQ00353207
RECORD_TITLE: Picloram; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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$SPLASH: splash10-0006-1900000000-b7eaf26039c2c5eaca90
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.0182 C4H2N+ 1 64.0182 0.78
  73.9793 C2HClN+ 1 73.9792 1.21
  82.9451 CHCl2+ 1 82.945 1.09
  97.9793 C4HClN+ 1 97.9792 0.97
  98.9871 C4H2ClN+ 1 98.987 1.03
  106.9452 C3HCl2+ 1 106.945 2.19
  107.9403 C2Cl2N+ 1 107.9402 0.62
  116.906 CCl3+ 1 116.906 0.11
  124.9901 C5H2ClN2+ 1 124.9901 0.12
  131.9403 C4Cl2N+ 1 131.9402 0.81
  132.9481 C4HCl2N+ 1 132.9481 0.15
  133.9558 C4H2Cl2N+ 1 133.9559 -0.27
  140.9061 C3Cl3+ 1 140.906 0.33
  159.959 C5H2Cl2N2+ 1 159.959 0.24
  167.917 C4HCl3N+ 1 167.9169 0.56
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  64.0182 133462.3 17
  73.9793 119798.3 15
  82.9451 907594.2 118
  97.9793 401537.9 52
  98.9871 453869 59
  106.9452 598601.4 78
  107.9403 796376.4 104
  116.906 402456.9 52
  124.9901 739138.4 96
  131.9403 911648.7 119
  132.9481 213293.9 27
  133.9558 104134.8 13
  140.9061 7643988.5 999
  159.959 2480745.5 324
  167.917 1603495.9 209
//
