ACCESSION: MSBNK-Eawag-EQ00353208
RECORD_TITLE: Picloram; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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$SPLASH: splash10-0006-4900000000-66773c6ec21f47c7fc40
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9791 CHClN+ 1 61.9792 -1.46
  64.0182 C4H2N+ 1 64.0182 1.02
  71.9761 C3HCl+ 1 71.9761 -0.76
  73.9793 C2HClN+ 1 73.9792 1.11
  74.9871 C2H2ClN+ 1 74.987 0.31
  82.945 CHCl2+ 1 82.945 0.72
  85.9794 C3HClN+ 1 85.9792 2.51
  89.0135 C5HN2+ 1 89.0134 0.98
  90.0214 C5H2N2+ 1 90.0212 1.67
  96.9714 C4ClN+ 1 96.9714 -0.03
  97.9792 C4HClN+ 1 97.9792 0.43
  98.9871 C4H2ClN+ 1 98.987 0.64
  105.9372 C3Cl2+ 1 105.9372 0.86
  106.945 C3HCl2+ 1 106.945 0.4
  107.9404 C2Cl2N+ 1 107.9402 1.19
  116.906 CCl3+ 1 116.906 0.11
  117.9373 C4Cl2+ 1 117.9372 0.81
  124.9902 C5H2ClN2+ 1 124.9901 0.49
  131.9403 C4Cl2N+ 1 131.9402 0.35
  140.906 C3Cl3+ 1 140.906 0.01
  159.9589 C5H2Cl2N2+ 1 159.959 -0.52
  167.9168 C4HCl3N+ 1 167.9169 -0.8
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  61.9791 228355.5 33
  64.0182 425255.7 61
  71.9761 204536.1 29
  73.9793 357062.9 51
  74.9871 175779.8 25
  82.945 1249455.1 181
  85.9794 258570.6 37
  89.0135 266251.8 38
  90.0214 434750.6 63
  96.9714 332039.9 48
  97.9792 1162011.8 168
  98.9871 689101.1 100
  105.9372 827517.8 120
  106.945 551227.6 80
  107.9404 1194904.6 173
  116.906 395059.1 57
  117.9373 76369.9 11
  124.9902 942102.8 136
  131.9403 933254 135
  140.906 6883303 999
  159.9589 577375.4 83
  167.9168 222386.4 32
//
