ACCESSION: EA029012
RECORD_TITLE: Sulcotrione; LC-ESI-ITFT; MS2; 75%; R=15000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 290
CH$NAME: Sulcotrione
CH$NAME: 2-(2-chloranyl-4-methylsulfonyl-phenyl)carbonylcyclohexane-1,3-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H13Cl1O5S1
CH$EXACT_MASS: 328.0167
CH$SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(S(=O)(=O)C)cc1Cl
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$LINK: PUBCHEM CID:91760
CH$LINK: INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82858
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 351.0066
MS$FOCUSED_ION: PRECURSOR_M/Z 329.0245
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  55.0177 1 C3H3O+ 55.0178 -2.75
  68.9971 1 C3HO2+ 68.9971 -0.37
  78.9848 1 CH3O2S+ 78.9848 -0.97
  97.0284 1 C5H5O2+ 97.0284 -0.06
  98.9839 1 CH4ClO3+ 98.9843 -4.63
  111.044 1 C6H7O2+ 111.0441 -0.68
  139.0389 1 C7H7O3+ 139.039 -0.36
  157.0494 1 C7H9O4+ 157.0495 -0.92
  177.9809 1 C9H3ClO2+ 177.9816 -3.76
  178.9893 1 C9H4ClO2+ 178.9894 -0.58
  202.0623 1 C12H10O3+ 202.0624 -0.62
  214.062 1 C13H10O3+ 214.0624 -2.13
  240.9721 1 C10H6ClO3S+ 240.9721 0.25
  246.052 1 C13H10O5+ 246.0523 -1.04
  249.0311 1 C13H10ClO3+ 249.0313 -0.68
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  55.0177 6010 22
  68.9971 262722 999
  78.9848 1756.4 6
  97.0284 7951.9 30
  98.9839 4328.8 16
  111.044 136980.8 520
  139.0389 25712.1 97
  157.0494 6917.9 26
  177.9809 4752.8 18
  178.9893 11906.8 45
  202.0623 4374.7 16
  214.062 20708.2 78
  240.9721 6995.2 26
  246.052 10168.6 38
  249.0311 2118 8
