ACCESSION: MSBNK-Eawag-EA066504
RECORD_TITLE: Propachlor ESA; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 665

CH$NAME: Propachlor ESA
CH$NAME: 2-[Isopropyl(phenyl)amino]-2-oxoethanesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₅NO₄S
CH$EXACT_MASS: 257.0722
CH$SMILES: O=S(=O)(O)CC(=O)N(c1ccccc1)C(C)C
CH$IUPAC: InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16)
CH$LINK: CAS 123732-85-4
CH$LINK: PUBCHEM CID:16212221
CH$LINK: INCHIKEY BFSZJLBDHMMCAH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 17340099
CH$LINK: COMPTOX DTXSID20891452

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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 5.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 258.0802
MS$FOCUSED_ION: PRECURSOR_M/Z 258.0795
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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0006-8930000000-b6b5d2e477841413a39d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0127 C2H3O2+ 1 59.0128 -0.27
  77.0386 C6H5+ 1 77.0386 0.56
  91.0544 C7H7+ 1 91.0542 1.79
  94.0653 C6H8N+ 1 94.0651 1.43
  104.0494 C7H6N+ 1 104.0495 -0.53
  106.0652 C7H8N+ 1 106.0651 0.42
  117.0573 C8H7N+ 1 117.0573 -0.26
  118.0652 C8H8N+ 1 118.0651 0.29
  120.0444 C7H6NO+ 1 120.0444 0.5
  122.9747 C2H3O4S+ 1 122.9747 0.68
  134.0601 C8H8NO+ 1 134.06 0.52
  135.0679 C8H9NO+ 1 135.0679 0.11
  136.0757 C8H10NO+ 1 136.0757 0.36
  156.0111 C6H6NO2S+ 1 156.0114 -2.02
  159.1041 C11H13N+ 1 159.1043 -0.76
  176.1069 C11H14NO+ 1 176.107 -0.74
  198.0221 C8H8NO3S+ 1 198.0219 0.7
  216.0324 C8H10NO4S+ 1 216.0325 -0.44
  240.0693 C11H14NO3S+ 1 240.0689 1.87
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  59.0127 20086.3 16
  77.0386 5412.7 4
  91.0544 9117.2 7
  94.0653 1220591.3 999
  104.0494 4549.4 3
  106.0652 143394 117
  117.0573 45454 37
  118.0652 36505.3 29
  120.0444 72270.9 59
  122.9747 15956 13
  134.0601 214716.5 175
  135.0679 7597 6
  136.0757 312731.5 255
  156.0111 7478.2 6
  159.1041 6304.8 5
  176.1069 5228.5 4
  198.0221 459873 376
  216.0324 539253.2 441
  240.0693 9080.2 7
//