ACCESSION: MSBNK-ACES_SU-AS000045
RECORD_TITLE: Dichlorophene; LC-APCI-QFT; MS2; CE: Ramp 20%-70% (nominal); R=30000; [M-H]-
DATE: 2022.08.15
AUTHORS: ACESx, Jonathan W. Martin Group
LICENSE: CC BY
COPYRIGHT: Stockholm University, ACESx, Jonathan W. Martin Group (C) 2022
COMMENT: CONFIDENCE Standard Compound (Level 1)

CH$NAME: Dichlorophene
CH$NAME: 4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenol
CH$COMPOUND_CLASS: Biocides; Disinfectants; Benzene Derivatives; Chlorobenzenes; Chlorophenols
CH$FORMULA: C₁₃H₁₀Cl₂O₂
CH$EXACT_MASS: 268.0058
CH$SMILES: ClC1=CC=C(O)C(=C1)CC2=CC(Cl)=CC=C2O
CH$IUPAC: InChI=1S/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2

AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-APCI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20%-70% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME Waters; Acquity UPLC BEH C18, 2.1 x 100 mm, 1.7 um, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 98/2 at 4.2 min, 0/100 at 22 min, 0/100 at 25 min, 98/2 at 25.1 min, 98/2 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.45mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.374400
AC$CHROMATOGRAPHY: UOA_RTI 693.2600
AC$CHROMATOGRAPHY: SOLVENT A 1 mM ammonium fluoride in water
AC$CHROMATOGRAPHY: SOLVENT B MeOH
AC$CHROMATOGRAPHY: COMMENT Coupled to online-solid-phase-extraction with Oasis® HLB (80 Å, 15 um, 2.1 x 20 mm, Waters) with a flow gradient of 98/2 at 0 min, 98/2 at 2.2 min, 0/0 at 4.2 min, 98/5 at 25.1 min, 98/2 at 30 with a flow rate of 0.5 mL/min

MS$FOCUSED_ION: BASE_PEAK 126.99590
MS$FOCUSED_ION: PRECURSOR_M/Z 266.9986
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-00or-0970000000-94f699b9b24117e9771c
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  91.01897 8717 9
  126.9959 966204 999
  127.99886 41959 43
  128.99327 127455 132
  213.36449 13844 14
  266.83347 13298 14
  266.99908 604812 625
  267.19647 10729 11
  268.00235 95744 99
  268.99591 229734 238
  269.20975 7899 8
//