ACCESSION: EA012211
RECORD_TITLE: Propaquizafop; LC-ESI-ITFT; MS2; 60%; R=15000; [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 60 % (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$CHROMATOGRAPHY: RETENTION_TIME 15.0 min
AC$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 -0.99
  65.0386 1 C5H5+ 65.0386 -0.41
  70.0651 1 C4H8N+ 70.0651 -0.22
  91.0542 1 C7H7+ 91.0542 -0.18
  99.044 1 C5H7O2+ 99.0441 -0.36
  100.0518 1 C5H8O2+ 100.0519 -0.51
  100.0757 1 C5H10NO+ 100.0757 -0.2
  119.0491 1 C8H7O+ 119.0491 -0.68
  120.0567 1 C8H8O+ 120.057 -2.13
  133.0647 1 C9H9O+ 133.0648 -1.06
  147.044 1 C9H7O2+ 147.0441 -0.58
  163.0057 1 C8H4ClN2+ 163.0058 -0.44
  164.0128 1 C11H2NO+ 164.0131 -2.07
  165.0218 1 C8H6ClN2+ 165.0214 2.35
  179.0007 1 C8H4ClN2O+ 179.0007 -0.09
  181.0163 1 C8H6ClN2O+ 181.0163 0.07
  191.0702 1 C11H11O3+ 191.0703 -0.32
  192.068 1 C13H8N2+ 192.0682 -0.78
  192.0787 1 C11H12O3+ 192.0781 2.99
  193.0763 1 C13H9N2+ 193.076 1.22
  207.0914 1 C14H11N2+ 207.0917 -1.52
  208.0632 1 C13H8N2O+ 208.0631 0.27
  208.0994 1 C14H12N2+ 208.0995 -0.43
  215.0372 1 C12H8ClN2+ 215.0371 0.59
  218.0841 1 C15H10N2+ 218.0838 1.19
  227.0376 1 C16H5NO+ 227.0366 4.73
  228.0445 1 C16H6NO+ 228.0444 0.7
  229.0525 1 C13H10ClN2+ 229.0527 -0.88
  235.086 1 C15H11N2O+ 235.0866 -2.51
  243.0316 1 C16H5NO2+ 243.0315 0.54
  243.0682 1 C14H12ClN2+ 243.0684 -0.75
  253.0524 1 C18H7NO+ 253.0522 0.77
  255.0317 1 C14H8ClN2O+ 255.032 -0.85
  256.0394 1 C17H6NO2+ 256.0393 0.41
  257.0471 1 C17H7NO2+ 257.0471 -0.12
  271.063 1 C18H9NO2+ 271.0628 0.81
  285.0422 1 C18H7NO3+ 285.042 0.58
  299.058 1 C16H12ClN2O2+ 299.0582 -0.54
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  56.0494 94119.8 899
  65.0386 3204 30
  70.0651 104422.4 997
  91.0542 59846 571
  99.044 20604.3 196
  100.0518 45004 430
  100.0757 104544.6 999
  119.0491 11054.7 105
  120.0567 3948.9 37
  133.0647 4136.7 39
  147.044 5401.4 51
  163.0057 39211.4 374
  164.0128 1979 18
  165.0218 2163 20
  179.0007 3658.8 34
  181.0163 24797.4 236
  191.0702 2652.9 25
  192.068 9971.3 95
  192.0787 3549.1 33
  193.0763 5676.4 54
  207.0914 7834.3 74
  208.0632 4099.7 39
  208.0994 6347.1 60
  215.0372 6944.2 66
  218.0841 4916.3 46
  227.0376 4094.4 39
  228.0445 5201.2 49
  229.0525 3504.4 33
  235.086 3639.3 34
  243.0316 19632.5 187
  243.0682 28616 273
  253.0524 10834.1 103
  255.0317 97903.3 935
  256.0394 5410.7 51
  257.0471 13483.8 128
  271.063 21792.4 208
  285.0422 32389.6 309
  299.058 15498.5 148
