ACCESSION: MSBNK-Eawag-EQ304251
RECORD_TITLE: Chloroxynil; LC-ESI-QFT; MS2; CE: 15; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3042

CH$NAME: Chloroxynil
CH$NAME: 3,5-Dichloro-4-hydroxybenzonitrile
CH$NAME: 3,5-bis(chloranyl)-4-oxidanyl-benzenecarbonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₃Cl₂NO
CH$EXACT_MASS: 186.95917
CH$SMILES: Clc1cc(C#N)cc(Cl)c1O
CH$IUPAC: InChI=1S/C7H3Cl2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H
CH$LINK: CAS 1891-95-8
CH$LINK: PUBCHEM CID:74685
CH$LINK: INCHIKEY YRSSHOVRSMQULE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 67258
CH$LINK: COMPTOX DTXSID8022167

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 7.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 185.9522
MS$FOCUSED_ION: PRECURSOR_M/Z 185.9519
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.9.6

PK$SPLASH: splash10-000i-0900000000-011125391a23168a286a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  149.9752 C7HClNO- 1 149.9752 0.17
  185.9519 C7H2Cl2NO- 1 185.9519 0.2
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  149.9752 158284.7 1
  185.9519 113586156 999
//