ACCESSION: EA029004
RECORD_TITLE: Sulcotrione; LC-ESI-ITFT; MS2; 45%; R=7500; [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 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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 -2.38
  68.9971 1 C3HO2+ 68.9971 -0.66
  111.0441 1 C6H7O2+ 111.0441 0.22
  139.039 1 C7H7O3+ 139.039 0.21
  157.0494 1 C7H9O4+ 157.0495 -0.61
  190.993 1 C7H8ClO2S+ 190.9928 0.81
  214.0618 1 C13H10O3+ 214.0624 -2.88
  240.9723 1 C10H6ClO3S+ 240.9721 1.04
  246.0519 1 C13H10O5+ 246.0523 -1.36
  249.0307 1 C13H10ClO3+ 249.0313 -2.24
  293.0473 1 C14H13O5S+ 293.0478 -1.88
  329.024 1 C14H14ClO5S+ 329.0245 -1.61
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  55.0177 3264.2 6
  68.9971 90980.8 172
  111.0441 333930.1 633
  139.039 526295.2 999
  157.0494 128458.5 243
  190.993 16827.2 31
  214.0618 9351 17
  240.9723 5343 10
  246.0519 5965.1 11
  249.0307 8214.3 15
  293.0473 56136.9 106
  329.024 5652.9 10
