ACCESSION: MSBNK-Eawag-EA012203
RECORD_TITLE: Propaquizafop; LC-ESI-ITFT; MS2; CE: 30%; 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 122

CH$NAME: Propaquizafop
CH$NAME: 2-(propan-2-ylideneamino)oxyethyl 2-[4-(6-chloranylquinoxalin-2-yl)oxyphenoxy]propanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₂₂ClN₃O₅
CH$EXACT_MASS: 443.1242
CH$SMILES: CC(C(=O)OCCON=C(C)C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl
CH$IUPAC: InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3
CH$LINK: CAS 111479-05-1
CH$LINK: PUBCHEM CID:86122
CH$LINK: INCHIKEY FROBCXTULYFHEJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 77697

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 15.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 466.114
MS$FOCUSED_ION: PRECURSOR_M/Z 444.1321
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$SPLASH: splash10-0udj-3952000000-5a77e57ff79b87648686
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -1.17
  70.0651 C4H8N+ 1 70.0651 -0.37
  91.0543 C7H7+ 1 91.0542 0.48
  99.0439 C5H7O2+ 1 99.0441 -1.37
  100.0516 C5H8O2+ 1 100.0519 -2.91
  100.0757 C5H10NO+ 1 100.0757 -0.1
  118.0861 C5H12NO2+ 1 118.0863 -1.14
  119.0496 C8H7O+ 2 119.0491 4.19
  144.1015 C7H14NO2+ 1 144.1019 -2.53
  191.07 C11H11O3+ 2 191.0703 -1.57
  192.0772 C11H12O3+ 2 192.0781 -4.4
  243.0322 C13H8ClN2O+ 2 243.032 0.84
  271.0627 C18H9NO2+ 2 271.0628 -0.41
  283.064 C16H12ClN2O+ 2 283.0633 2.52
  299.0578 C19H9NO3+ 2 299.0577 0.29
  327.0527 C20H9NO4+ 2 327.0526 0.28
  371.0784 C22H13NO5+ 2 371.0788 -1.12
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  56.0494 100081.1 252
  70.0651 57235 144
  91.0543 5661.9 14
  99.0439 11884.5 29
  100.0516 26908.9 67
  100.0757 396658.1 999
  118.0861 5775.4 14
  119.0496 3272.3 8
  144.1015 4486.1 11
  191.07 9681 24
  192.0772 9460.9 23
  243.0322 4936.1 12
  271.0627 19581.6 49
  283.064 4124.6 10
  299.0578 246334.6 620
  327.0527 75642.7 190
  371.0784 74434.7 187
//