ACCESSION: MSBNK-Eawag-EA066510
RECORD_TITLE: Propachlor ESA; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0006-9830000000-ebdf3dbfa4a45d2e2672
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0127 C2H3O2+ 1 59.0128 -0.27
  94.0652 C6H8N+ 1 94.0651 0.36
  106.0651 C7H8N+ 1 106.0651 -0.05
  117.0572 C8H7N+ 1 117.0573 -1.12
  118.065 C8H8N+ 1 118.0651 -0.81
  120.0443 C7H6NO+ 1 120.0444 -0.67
  134.06 C8H8NO+ 1 134.06 -0.38
  135.0676 C8H9NO+ 1 135.0679 -1.89
  136.0756 C8H10NO+ 1 136.0757 -0.66
  159.1041 C11H13N+ 1 159.1043 -0.89
  198.0219 C8H8NO3S+ 1 198.0219 -0.36
  216.0324 C8H10NO4S+ 1 216.0325 -0.53
  240.0689 C11H14NO3S+ 1 240.0689 0.21
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  59.0127 4077.8 9
  94.0652 422562.6 999
  106.0651 46043.6 108
  117.0572 12084.4 28
  118.065 14108.7 33
  120.0443 19972 47
  134.06 73601 174
  135.0676 2159.4 5
  136.0756 93005 219
  159.1041 2326.7 5
  198.0219 145473.3 343
  216.0324 174586.6 412
  240.0689 2287.4 5
//