ACCESSION: MSBNK-Eawag-EA066512
RECORD_TITLE: Propachlor ESA; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 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$SPLASH: splash10-0006-9700000000-e1c11dfb3a8d29e45f52
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0129 C2H3O2+ 1 59.0128 1.94
  77.0385 C6H5+ 1 77.0386 -0.99
  79.0542 C6H7+ 1 79.0542 -0.34
  91.0542 C7H7+ 1 91.0542 -0.84
  92.0497 C6H6N+ 1 92.0495 2
  94.0651 C6H8N+ 1 94.0651 0.05
  104.0496 C7H6N+ 1 104.0495 0.81
  105.0448 C6H5N2+ 1 105.0447 0.34
  106.0651 C7H8N+ 1 106.0651 -0.05
  117.0572 C8H7N+ 1 117.0573 -0.43
  118.065 C8H8N+ 1 118.0651 -0.73
  120.0443 C7H6NO+ 1 120.0444 -0.67
  134.0599 C8H8NO+ 1 134.06 -0.75
  135.0676 C8H9NO+ 1 135.0679 -1.67
  136.0757 C8H10NO+ 1 136.0757 -0.15
  198.0214 C8H8NO3S+ 1 198.0219 -2.98
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  59.0129 2975.3 12
  77.0385 7107.1 29
  79.0542 7736.9 32
  91.0542 7288.4 30
  92.0497 3568 14
  94.0651 241143.9 999
  104.0496 2504.8 10
  105.0448 2933.7 12
  106.0651 101581.9 420
  117.0572 73557.5 304
  118.065 16455.4 68
  120.0443 15806.3 65
  134.0599 13763.9 57
  135.0676 2510.9 10
  136.0757 2620.7 10
  198.0214 7397.5 30
//