ACCESSION: EA012205
RECORD_TITLE: Propaquizafop; LC-ESI-ITFT; MS2; 60%; 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 60 % (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 -1.17
  65.0384 1 C5H5+ 65.0386 -2.1
  70.0651 1 C4H8N+ 70.0651 -0.37
  91.0542 1 C7H7+ 91.0542 -0.4
  99.044 1 C5H7O2+ 99.0441 -0.36
  100.0518 1 C5H8O2+ 100.0519 -0.71
  100.0757 1 C5H10NO+ 100.0757 -0.2
  119.049 1 C8H7O+ 119.0491 -1.52
  120.0568 1 C8H8O+ 120.057 -1.14
  133.0646 1 C9H9O+ 133.0648 -1.59
  147.0445 1 C9H7O2+ 147.0441 2.82
  163.0058 1 C8H4ClN2+ 163.0058 0.11
  165.0215 1 C8H6ClN2+ 165.0214 0.47
  179.0012 1 C8H4ClN2O+ 179.0007 2.92
  181.0161 1 C8H6ClN2O+ 181.0163 -1.2
  192.0684 1 C13H8N2+ 192.0682 0.83
  193.0755 1 C13H9N2+ 193.076 -2.46
  207.0918 1 C14H11N2+ 207.0917 0.85
  208.0632 1 C13H8N2O+ 208.0631 0.46
  208.0992 1 C14H12N2+ 208.0995 -1.44
  215.0367 1 C15H5NO+ 215.0366 0.63
  227.0356 1 C16H5NO+ 227.0366 -4.34
  228.0442 1 C16H6NO+ 228.0444 -0.97
  229.052 1 C16H7NO+ 229.0522 -1.11
  236.0938 1 C15H12N2O+ 236.0944 -2.52
  243.0321 1 C13H8ClN2O+ 243.032 0.42
  243.0682 1 C14H12ClN2+ 243.0684 -0.59
  253.0528 1 C18H7NO+ 253.0522 2.11
  255.0318 1 C14H8ClN2O+ 255.032 -0.65
  256.0397 1 C14H9ClN2O+ 256.0398 -0.2
  271.0631 1 C15H12ClN2O+ 271.0633 -0.58
  285.0421 1 C18H7NO3+ 285.042 0.34
  299.0572 1 C19H9NO3+ 299.0577 -1.59
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  56.0494 122698.9 952
  65.0384 2694.8 20
  70.0651 128755.6 999
  91.0542 70228.1 544
  99.044 22873.7 177
  100.0518 54256.3 420
  100.0757 127233.8 987
  119.049 14687.2 113
  120.0568 7477.7 58
  133.0646 7162.2 55
  147.0445 6374 49
  163.0058 46018.9 357
  165.0215 4108.7 31
  179.0012 4321.6 33
  181.0161 29173 226
  192.0684 10663.5 82
  193.0755 4066.3 31
  207.0918 8689.8 67
  208.0632 5971.8 46
  208.0992 7683.8 59
  215.0367 8167.7 63
  227.0356 4842.7 37
  228.0442 11082.3 85
  229.052 4145.1 32
  236.0938 3124.1 24
  243.0321 22287.1 172
  243.0682 37338.2 289
  253.0528 16595.4 128
  255.0318 116687.9 905
  256.0397 10908.8 84
  271.0631 22790 176
  285.0421 43219.1 335
  299.0572 19388.6 150
