ACCESSION: MSBNK-Eawag-EA066507
RECORD_TITLE: Propachlor ESA; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0006-9600000000-038754c8da9dac14be1a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.5
  59.0127 C2H3O2+ 1 59.0128 -1.11
  77.0386 C6H5+ 1 77.0386 0.3
  79.0542 C6H7+ 1 79.0542 -0.21
  91.0542 C7H7+ 1 91.0542 0.26
  92.0494 C6H6N+ 1 92.0495 -0.93
  92.0619 C7H8+ 1 92.0621 -1.65
  93.0572 C6H7N+ 1 93.0573 -1.3
  94.0651 C6H8N+ 1 94.0651 0.15
  105.0447 C6H5N2+ 1 105.0447 -0.23
  106.0651 C7H8N+ 1 106.0651 0.14
  116.0484 H10N3O2S+ 1 116.0488 -3.74
  117.0573 C8H7N+ 1 117.0573 -0.09
  118.0652 C8H8N+ 1 118.0651 0.29
  120.0444 C7H6NO+ 1 120.0444 0.41
  134.0601 C8H8NO+ 1 134.06 0.74
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  53.0386 6468.4 12
  59.0127 3226.8 6
  77.0386 68848.9 134
  79.0542 42414.6 82
  91.0542 30820.8 60
  92.0494 10697.9 20
  92.0619 9335.2 18
  93.0572 12150.2 23
  94.0651 512375.2 999
  105.0447 35633 69
  106.0651 244991.1 477
  116.0484 2683.7 5
  117.0573 174475.8 340
  118.0652 23325.1 45
  120.0444 30731.4 59
  134.0601 13544 26
//