ACCESSION: MSBNK-Eawag-EQ00353209
RECORD_TITLE: Picloram; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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$SPLASH: splash10-052g-8900000000-44406e92d61a287f3557
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9792 CHClN+ 1 61.9792 0.75
  64.0181 C4H2N+ 1 64.0182 -0.41
  71.9762 C3HCl+ 1 71.9761 1.57
  72.9841 C3H2Cl+ 1 72.984 1.79
  73.9793 C2HClN+ 1 73.9792 1.42
  74.9871 C2H2ClN+ 1 74.987 1.43
  82.945 CHCl2+ 1 82.945 0.81
  85.9794 C3HClN+ 1 85.9792 1.8
  89.0135 C5HN2+ 1 89.0134 0.3
  90.0213 C5H2N2+ 1 90.0212 1.08
  96.9714 C4ClN+ 1 96.9714 0.21
  97.9792 C4HClN+ 1 97.9792 0.43
  98.9871 C4H2ClN+ 1 98.987 0.72
  105.9372 C3Cl2+ 1 105.9372 0.57
  106.9451 C3HCl2+ 1 106.945 0.76
  107.9402 C2Cl2N+ 1 107.9402 -0.08
  116.9061 CCl3+ 1 116.906 0.77
  124.9902 C5H2ClN2+ 1 124.9901 0.55
  131.9402 C4Cl2N+ 1 131.9402 -0.58
  140.906 C3Cl3+ 1 140.906 0.11
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  61.9792 321286.7 101
  64.0181 249282.8 78
  71.9762 498827.5 157
  72.9841 191573.8 60
  73.9793 310343.3 97
  74.9871 259547.5 81
  82.945 927077.8 292
  85.9794 403570.7 127
  89.0135 294847.3 93
  90.0213 960720.9 303
  96.9714 613517.1 193
  97.9792 1246304.9 393
  98.9871 436509.2 137
  105.9372 1918713.6 605
  106.9451 294767 92
  107.9402 802150.9 253
  116.9061 223559.6 70
  124.9902 326824.5 103
  131.9402 435886 137
  140.906 3166779.2 999
//
