ACCESSION: MSBNK-Eawag-EA066513
RECORD_TITLE: Propachlor ESA; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-0006-9600000000-86c7b18e73c87780ef95
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.44
  77.0386 C6H5+ 1 77.0386 0.04
  79.0542 C6H7+ 1 79.0542 0.17
  91.0543 C7H7+ 1 91.0542 0.92
  92.0497 C6H6N+ 1 92.0495 2.22
  92.0619 C7H8+ 1 92.0621 -1.21
  93.057 C6H7N+ 1 93.0573 -2.91
  94.0652 C6H8N+ 1 94.0651 0.36
  105.0448 C6H5N2+ 1 105.0447 0.53
  106.0651 C7H8N+ 1 106.0651 0.14
  117.0573 C8H7N+ 1 117.0573 0.08
  118.0651 C8H8N+ 1 118.0651 -0.22
  120.0443 C7H6NO+ 1 120.0444 -0.5
  134.0603 C8H8NO+ 1 134.06 2.01
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  53.0386 2719.9 16
  77.0386 21400 129
  79.0542 11174.9 67
  91.0543 6840.8 41
  92.0497 3328.9 20
  92.0619 3340.9 20
  93.057 3182.1 19
  94.0652 164932.7 999
  105.0448 12253.3 74
  106.0651 74140.8 449
  117.0573 54472.8 329
  118.0651 10162 61
  120.0443 11436.2 69
  134.0603 3569.3 21
//