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MassBank Record: MSBNK-ACES_SU-AS000071

Triclocarban; LC-APCI-QFT; MS2; CE: Ramp 20%-70% (nominal); R=30000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-ACES_SU-AS000071
RECORD_TITLE: Triclocarban; 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$NAME: Triclocarban
CH$NAME: 1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)urea
CH$COMPOUND_CLASS: Biocides; Disinfectants; Aniline Compounds; Anilides; Carbanilides
CH$FORMULA: C13H9Cl3N2O
CH$EXACT_MASS: 313.9780
CH$SMILES: O=C(NC1=CC=C(Cl)C=C1)NC2=CC=C(Cl)C(Cl)=C2
CH$IUPAC: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)

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 18.581000
AC$CHROMATOGRAPHY: UOA_RTI 720.5500
AC$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$FOCUSED_ION: BASE_PEAK 159.97249
MS$FOCUSED_ION: PRECURSOR_M/Z 312.9713
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-056r-0930000000-1631d3d1e91d91989ddd
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  65.99866 5797 11
  92.05067 13719 26
  94.0294 15495 29
  94.03062 13310 25
  94.93626 4252 8
  122.02428 48656 91
  122.02573 45480 85
  123.03287 26176 49
  123.996 3929 7
  126.01154 433556 807
  128.00896 4926 9
  155.02292 11325 21
  159.9353 3727 7
  159.97249 536958 999
  160.97601 18629 35
  161.96965 112077 209
  183.01189 3695 7
  212.45911 6425 12
  279.00952 439013 817
  311.16928 6361 12
  311.29602 3971 7
  312.97198 7996 15
  314.98685 21080 39
//

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