ACCESSION: MSBNK-Eawag-EA066511
RECORD_TITLE: Propachlor ESA; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 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$SPLASH: splash10-0006-9700000000-49157a212fcf94e5ebbe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0128 C2H3O2+ 1 59.0128 0.75
  77.0384 C6H5+ 1 77.0386 -2.55
  79.0544 C6H7+ 1 79.0542 2.32
  91.0542 C7H7+ 1 91.0542 0.15
  94.0652 C6H8N+ 1 94.0651 0.26
  104.0493 C7H6N+ 1 104.0495 -1.5
  106.0651 C7H8N+ 1 106.0651 -0.05
  117.0573 C8H7N+ 1 117.0573 0.08
  118.0652 C8H8N+ 1 118.0651 0.21
  120.0444 C7H6NO+ 1 120.0444 0.16
  122.9745 C2H3O4S+ 1 122.9747 -0.94
  134.06 C8H8NO+ 1 134.06 -0.52
  135.0677 C8H9NO+ 1 135.0679 -0.93
  136.0757 C8H10NO+ 1 136.0757 -0.15
  198.0219 C8H8NO3S+ 1 198.0219 -0.41
  216.0317 C8H10NO4S+ 1 216.0325 -3.77
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  59.0128 4423.8 12
  77.0384 4283.1 11
  79.0544 1854.2 5
  91.0542 6698.3 18
  94.0652 358833.8 999
  104.0493 4569.9 12
  106.0651 100881.6 280
  117.0573 59422.5 165
  118.0652 19632.9 54
  120.0444 18898.6 52
  122.9745 4001.3 11
  134.06 35095.9 97
  135.0677 4155.2 11
  136.0757 25649.9 71
  198.0219 52880.9 147
  216.0317 9993.7 27
//