ACCESSION: MSBNK-Eawag-EQ00027505
RECORD_TITLE: Dicamba; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0a4i-0970000000-f94839c2cea1c67edb37
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  152.9738 C7H2ClO2+ 1 152.9738 -0.1
  159.9478 C6H2Cl2O+ 1 159.9477 0.4
  187.9426 C7H2Cl2O2+ 1 187.9426 -0.01
  202.9662 C8H5Cl2O2+ 1 202.9661 0.67
  205.9533 C7H4Cl2O3+ 1 205.9532 0.48
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  152.9738 48490.7 232
  159.9478 159531.1 763
  187.9426 51693.6 247
  202.9662 21152.7 101
  205.9533 208613.8 999
//