ACCESSION: MSBNK-CASMI_2016-SM824351
RECORD_TITLE: Tetrachlorosalicylanilide; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 8243

CH$NAME: Tetrachlorosalicylanilide
CH$NAME: 2,3,4,5-tetrachloro-6-hydroxy-N-phenylbenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₇Cl₄NO₂
CH$EXACT_MASS: 348.92309
CH$SMILES: OC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C(=O)NC1=CC=CC=C1
CH$IUPAC: InChI=1S/C13H7Cl4NO2/c14-8-7(12(19)11(17)10(16)9(8)15)13(20)18-6-4-2-1-3-5-6/h1-5,19H,(H,18,20)
CH$LINK: CAS 7426-07-5
CH$LINK: CHEBI 9473
CH$LINK: KEGG C11274
CH$LINK: PUBCHEM CID:124579
CH$LINK: INCHIKEY BDOBMVIEWHZYDL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 110942
CH$LINK: COMPTOX DTXSID90225265

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.383 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 349.9126
MS$FOCUSED_ION: PRECURSOR_M/Z 347.9158
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0002-0409000000-af50f6f859a031464809
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.9953 C9O- 1 123.9955 -1.46
  124.9795 C6H2ClO- 1 124.98 -3.85
  158.9409 C6HCl2O- 2 158.941 -0.63
  159.9726 C6H4Cl2N- 2 159.9726 -0.41
  160.9566 C6H3Cl2O- 2 160.9566 -0.5
  185.9518 C7H2Cl2NO- 1 185.9519 -0.49
  347.9156 C13H6Cl4NO2- 1 347.9158 -0.59
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  123.9953 26534.1 1
  124.9795 1657960.8 118
  158.9409 65866.4 4
  159.9726 795408.4 56
  160.9566 4258480 303
  185.9518 93272.3 6
  347.9156 14019954 999
//