ACCESSION: MSBNK-Eawag-EQ500053
RECORD_TITLE: Chlorothalonil TP SYN548008; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]-
DATE: 2021.03.16
AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2019
PUBLICATION: Not published
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 5000

CH$NAME: Chlorothalonil TP SYN548008
CH$NAME: 4,6-dicarbamoyl-2,5-dichlorobenzene-1,3-disulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₆Cl₂N₂O₈S₂
CH$EXACT_MASS: 391.8943
CH$SMILES: O=S(C1=C(C(N)=O)C(Cl)=C(C(N)=O)C(S(=O)(O)=O)=C1Cl)(O)=O
CH$IUPAC: InChI=1S/C8H6Cl2N2O8S2/c9-3-1(7(11)13)5(21(15,16)17)4(10)6(22(18,19)20)2(3)8(12)14/h(H2,11,13)(H2,12,14)(H,15,16,17)(H,18,19,20)
CH$LINK: INCHIKEY MTUJZIXTGNBGGD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 95710907

AC$INSTRUMENT: Orbitrap Exploris 240 Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z NA-NA
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis C18 3um, 3.0x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 100/0 at 1.5 min, 5/95 at 18.5 min, 5/95 at 28.5 min, 100/0 at 29 min, 100/0 at 33 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.150 min

MS$FOCUSED_ION: BASE_PEAK 194.9398
MS$FOCUSED_ION: PRECURSOR_M/Z 390.887
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 463237.78125
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 2.99.4

PK$SPLASH: splash10-014i-0094000000-2a62feb56932071819c9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  158.941 C6HCl2O- 1 158.941 0.08
  250.8981 C7HCl2O4S- 1 250.8978 1.11
  266.8927 C7HCl2O5S- 2 266.8927 0.03
  309.898 C8H2Cl2NO6S- 1 309.8985 -1.71
  330.8559 C7HCl2O7S2- 1 330.8546 3.73
  373.8602 C8H2Cl2NO8S2- 1 373.8604 -0.66
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  158.941 11774.6 89
  250.8981 19145 144
  266.8927 131927.9 999
  309.898 15404 116
  330.8559 30790.6 233
  373.8602 25530.7 193
//