ACCESSION: EA012206
RECORD_TITLE: Propaquizafop; LC-ESI-ITFT; MS2; 75%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  56.0494 1 C3H6N+ 56.0495 -0.81
  65.0387 1 C5H5+ 65.0386 1.13
  70.0651 1 C4H8N+ 70.0651 0.06
  91.0542 1 C7H7+ 91.0542 -0.07
  99.044 1 C5H7O2+ 99.0441 -0.67
  100.0519 1 C5H8O2+ 100.0519 -0.21
  100.0757 1 C5H10NO+ 100.0757 0
  119.0489 1 C8H7O+ 119.0491 -2.19
  126.0109 1 C6H5ClN+ 126.0105 2.83
  147.0439 1 C9H7O2+ 147.0441 -0.92
  163.0058 1 C8H4ClN2+ 163.0058 0.42
  164.0012 1 C7H3ClN3+ 164.001 1.09
  165.0219 1 C8H6ClN2+ 165.0214 3.26
  165.0572 1 C12H7N+ 165.0573 -0.85
  179.0007 1 C8H4ClN2O+ 179.0007 0.02
  181.0162 1 C8H6ClN2O+ 181.0163 -0.7
  191.0601 1 C13H7N2+ 191.0604 -1.65
  192.0682 1 C13H8N2+ 192.0682 0.16
  193.0759 1 C13H9N2+ 193.076 -0.75
  200.0249 1 C15H4O+ 200.0257 -4.03
  207.092 1 C14H11N2+ 207.0917 1.38
  208.0627 1 C13H8N2O+ 208.0631 -1.75
  208.0998 1 C14H12N2+ 208.0995 1.3
  215.0375 1 C12H8ClN2+ 215.0371 2.17
  218.0837 1 C15H10N2+ 218.0838 -0.87
  227.0373 1 C16H5NO+ 227.0366 3.1
  228.0449 1 C13H9ClN2+ 228.0449 0.19
  229.0518 1 C16H7NO+ 229.0522 -1.94
  243.0319 1 C13H8ClN2O+ 243.032 -0.32
  243.068 1 C17H9NO+ 243.0679 0.68
  253.052 1 C18H7NO+ 253.0522 -1.05
  255.0318 1 C14H8ClN2O+ 255.032 -0.65
  257.0472 1 C17H7NO2+ 257.0471 0.31
  285.0421 1 C18H7NO3+ 285.042 0.3
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  56.0494 102112.2 712
  65.0387 8163.8 56
  70.0651 143200.5 999
  91.0542 54607.4 380
  99.044 31601.1 220
  100.0519 39961.6 278
  100.0757 49141.3 342
  119.0489 6742.2 47
  126.0109 3163.9 22
  147.0439 5177.7 36
  163.0058 87720.3 611
  164.0012 15371 107
  165.0219 4034 28
  165.0572 4778.1 33
  179.0007 3392.3 23
  181.0162 26724.1 186
  191.0601 2797.6 19
  192.0682 72335.1 504
  193.0759 7494.6 52
  200.0249 2844.3 19
  207.092 6409.4 44
  208.0627 4751.6 33
  208.0998 5355.3 37
  215.0375 14085.9 98
  218.0837 4586.2 31
  227.0373 11932.4 83
  228.0449 12735.6 88
  229.0518 7697.9 53
  243.0319 5390.8 37
  243.068 9989.1 69
  253.052 5435.1 37
  255.0318 85505.5 596
  257.0472 30500.4 212
  285.0421 17786.2 124
