ACCESSION: MSBNK-CASMI_2016-SM865851
RECORD_TITLE: Sulcotrione; 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 standard compound
COMMENT: INTERNAL_ID 8658
CH$NAME: Sulcotrione
CH$NAME: 2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H13ClO5S
CH$EXACT_MASS: 328.01722
CH$SMILES: CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1
CH$IUPAC: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
CH$LINK: CAS
99105-77-8
CH$LINK: CHEBI
83465
CH$LINK: PUBCHEM
CID:91760
CH$LINK: INCHIKEY
PQTBTIFWAXVEPB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
82858
CH$LINK: COMPTOX
DTXSID9058230
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.398 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 322.0868
MS$FOCUSED_ION: PRECURSOR_M/Z 327.0099
MS$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: splash10-0006-0090000000-4907768ffcc6baaff50b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
122.07 C3H10N2O3- 1 122.0697 2.75
168.0582 C12H8O- 1 168.0581 1.03
170.0371 C11H6O2- 1 170.0373 -1.14
172.0534 C11H8O2- 1 172.053 2.18
212.0479 C13H8O3- 1 212.0479 0.25
215.0351 C12H7O4- 1 215.035 0.77
216.0429 C12H8O4- 1 216.0428 0.38
221.0278 C11H9O3S- 1 221.0278 -0.02
227.0347 C13H7O4- 1 227.035 -1.16
237.0224 C11H9O4S- 1 237.0227 -1.49
247.0432 C13H11O3S- 1 247.0434 -0.84
249.0229 C12H9O4S- 1 249.0227 0.81
263.0391 C13H11O4S- 1 263.0384 2.65
291.0334 C14H11O5S- 1 291.0333 0.42
327.0102 C14H12ClO5S- 1 327.0099 0.92
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
122.07 3062.1 3
168.0582 3307.3 4
170.0371 4191.2 5
172.0534 3719.3 4
212.0479 108262.3 131
215.0351 51783.2 62
216.0429 18288.5 22
221.0278 3379.8 4
227.0347 4325.7 5
237.0224 6895.2 8
247.0432 12635.2 15
249.0229 48494.6 58
263.0391 3050.5 3
291.0334 824014.2 999
327.0102 45841.6 55
//
