MSBNK-CASMI_2016-SM864051.txt

ACCESSION: MSBNK-CASMI_2016-SM864051
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 8640
CH$NAME: Tetrachlorosalicylanilide
CH$NAME: TCSA
CH$NAME: 3,5-dichloro-N-(3,4-dichlorophenyl)-2-hydroxybenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H7Cl4NO2
CH$EXACT_MASS: 348.92309
CH$SMILES: Oc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(Cl)c(Cl)c1
CH$IUPAC: InChI=1S/C13H7Cl4NO2/c14-6-3-8(12(19)11(17)4-6)13(20)18-7-1-2-9(15)10(16)5-7/h1-5,19H,(H,18,20)
CH$LINK: CAS 1154-59-2
CH$LINK: CHEBI 188648
CH$LINK: PUBCHEM CID:14385
CH$LINK: INCHIKEY SJQBHPJLLIJASD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13743
CH$LINK: COMPTOX DTXSID4040767
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 14.355 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 349.9127
MS$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$SPLASH: splash10-0002-0409000000-6dd88b0b12305af8a909
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.9955 C9O- 2 123.9955 0.2
  124.9795 C6H2ClO- 1 124.98 -3.43
  158.941 C6HCl2O- 2 158.941 -0.05
  159.9727 C6H4Cl2N- 2 159.9726 0.16
  160.9567 C6H3Cl2O- 2 160.9566 0.17
  185.9519 C7H2Cl2NO- 1 185.9519 0.08
  329.9054 C13H4Cl4NO- 1 329.9052 0.34
  347.9157 C13H6Cl4NO2- 1 347.9158 -0.24
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  123.9955 36048.1 1
  124.9795 2999389.5 125
  158.941 120726.7 5
  159.9727 1298241.6 54
  160.9567 7100778 296
  185.9519 182465.5 7
  329.9054 25709.1 1
  347.9157 23943716 999
//