ACCESSION: MSBNK-Eawag-EQ00027507
RECORD_TITLE: Dicamba; 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 275
CH$NAME: Dicamba
CH$NAME: 3,6-dichloro-2-methoxybenzoic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H6Cl2O3
CH$EXACT_MASS: 219.9693994
CH$SMILES: COC1=C(Cl)C=CC(Cl)=C1C(O)=O
CH$IUPAC: InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)
CH$LINK: CAS 1918-00-9
CH$LINK: CHEBI 81856
CH$LINK: KEGG C18597
CH$LINK: PUBCHEM CID:3030
CH$LINK: INCHIKEY IWEDIXLBFLAXBO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2922
AC$INSTRUMENT: Q Exactive Plus
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 50-245
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 6.184 min
MS$FOCUSED_ION: BASE_PEAK 164.9846
MS$FOCUSED_ION: PRECURSOR_M/Z 220.9767
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2073491.22
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: splash10-006t-9600000000-3672c000fddea2be2c35
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.9839 C3H2Cl+ 1 72.984 -0.12
  74.0151 C6H2+ 1 74.0151 0.42
  75.0229 C6H3+ 1 75.0229 -0.89
  90.0101 C6H2O+ 1 90.01 0.96
  96.984 C5H2Cl+ 1 96.984 0.67
  108.9843 C6H2Cl+ 1 108.984 3.11
  114.9946 C5H4ClO+ 1 114.9945 0.32
  124.9788 C6H2ClO+ 1 124.9789 -0.38
  131.953 C5H2Cl2+ 1 131.9528 1.43
  152.9736 C7H2ClO2+ 1 152.9738 -1.19
  159.9478 C6H2Cl2O+ 1 159.9477 0.31
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  72.9839 56075.2 328
  74.0151 16874.6 98
  75.0229 9811.6 57
  90.0101 38796.6 227
  96.984 170337.8 999
  108.9843 15044 88
  114.9946 19217.3 112
  124.9788 55489.9 325
  131.953 15098.2 88
  152.9736 30140 176
  159.9478 64761.4 379
//
