ACCESSION: EA012213
RECORD_TITLE: Propaquizafop; LC-ESI-ITFT; MS2; 90%; R=30000; [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 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$CHROMATOGRAPHY: RETENTION_TIME 15.0 min
AC$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 -1.53
  65.0385 1 C5H5+ 65.0386 -1.18
  70.0651 1 C4H8N+ 70.0651 -0.51
  77.0386 1 C6H5+ 77.0386 0.17
  91.0542 1 C7H7+ 91.0542 -0.4
  99.044 1 C5H7O2+ 99.0441 -0.36
  100.0182 1 C7H2N+ 100.0182 0.75
  100.0518 1 C5H8O2+ 100.0519 -0.71
  100.0757 1 C5H10NO+ 100.0757 -0.2
  119.0491 1 C8H7O+ 119.0491 0.07
  120.0568 1 C8H8O+ 120.057 -1.3
  123.9946 1 C6H3ClN+ 123.9949 -1.64
  126.0104 1 C6H5ClN+ 126.0105 -0.82
  163.0057 1 C8H4ClN2+ 163.0058 -0.44
  164.0009 1 C7H3ClN3+ 164.001 -0.5
  164.0132 1 C11H2NO+ 164.0131 0.61
  164.0495 1 C12H6N+ 164.0495 0.15
  165.0212 1 C8H6ClN2+ 165.0214 -1.29
  165.0572 1 C12H7N+ 165.0573 -0.37
  179.0003 1 C8H4ClN2O+ 179.0007 -1.94
  179.0601 1 C12H7N2+ 179.0604 -1.42
  180.068 1 C12H8N2+ 180.0682 -0.94
  181.0162 1 C8H6ClN2O+ 181.0163 -0.42
  189.0211 1 C13H3NO+ 189.0209 0.77
  191.0602 1 C13H7N2+ 191.0604 -0.65
  192.0681 1 C13H8N2+ 192.0682 -0.68
  193.0759 1 C13H9N2+ 193.076 -0.49
  194.0838 1 C13H10N2+ 194.0838 -0.51
  200.0261 1 C15H4O+ 200.0257 1.97
  202.0288 1 C14H4NO+ 202.0287 0.44
  207.0915 1 C14H11N2+ 207.0917 -0.8
  208.0632 1 C13H8N2O+ 208.0631 0.56
  215.0367 1 C15H5NO+ 215.0366 0.81
  226.0289 1 C13H7ClN2+ 226.0292 -1.63
  227.0367 1 C16H5NO+ 227.0366 0.59
  228.0447 1 C13H9ClN2+ 228.0449 -0.69
  229.0522 1 C16H7NO+ 229.0522 0.15
  243.0678 1 C17H9NO+ 243.0679 -0.31
  255.0317 1 C17H5NO2+ 255.0315 0.71
  257.0473 1 C17H7NO2+ 257.0471 0.7
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  56.0494 47524.6 636
  65.0385 7415.7 99
  70.0651 74588 999
  77.0386 3121.2 41
  91.0542 29032.1 388
  99.044 23690.8 317
  100.0182 3077.1 41
  100.0518 12768.2 171
  100.0757 8502.4 113
  119.0491 1572.1 21
  120.0568 1834.7 24
  123.9946 1961.7 26
  126.0104 2346 31
  163.0057 65754.6 880
  164.0009 33075.7 443
  164.0132 2671.3 35
  164.0495 6540.3 87
  165.0212 2766.4 37
  165.0572 14121 189
  179.0003 1787.5 23
  179.0601 3890.5 52
  180.068 3867.8 51
  181.0162 10206.8 136
  189.0211 1633.5 21
  191.0602 6000 80
  192.0681 61584.1 824
  193.0759 4898.7 65
  194.0838 2802.5 37
  200.0261 3375.1 45
  202.0288 1793.6 24
  207.0915 8427.5 112
  208.0632 2590 34
  215.0367 4360 58
  226.0289 6466 86
  227.0367 7131.7 95
  228.0447 3970.7 53
  229.0522 3897.4 52
  243.0678 1530.9 20
  255.0317 12104.2 162
  257.0473 9284.5 124
