ACCESSION: EA012212
RECORD_TITLE: Propaquizafop; LC-ESI-ITFT; MS2; 75%; 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 75 % (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 -1.53
  65.0385 1 C5H5+ 65.0386 -1.02
  70.0651 1 C4H8N+ 70.0651 -0.51
  91.0542 1 C7H7+ 91.0542 -0.73
  99.044 1 C5H7O2+ 99.0441 -0.36
  100.0518 1 C5H8O2+ 100.0519 -0.71
  100.0756 1 C5H10NO+ 100.0757 -0.6
  119.0493 1 C8H7O+ 119.0491 1.42
  126.0105 1 C6H5ClN+ 126.0105 -0.34
  133.0648 1 C9H9O+ 133.0648 -0.01
  147.0438 1 C9H7O2+ 147.0441 -1.4
  163.0056 1 C8H4ClN2+ 163.0058 -0.81
  165.0216 1 C8H6ClN2+ 165.0214 1.32
  165.0574 1 C12H7N+ 165.0573 0.72
  179.001 1 C8H4ClN2O+ 179.0007 2.14
  180.0683 1 C12H8N2+ 180.0682 0.34
  181.0162 1 C8H6ClN2O+ 181.0163 -0.42
  189.0204 1 C13H3NO+ 189.0209 -2.94
  192.0681 1 C13H8N2+ 192.0682 -0.57
  193.0761 1 C13H9N2+ 193.076 0.18
  202.0288 1 C14H4NO+ 202.0287 0.15
  207.0912 1 C14H11N2+ 207.0917 -2.2
  208.0631 1 C13H8N2O+ 208.0631 0.08
  215.0367 1 C15H5NO+ 215.0366 0.77
  218.0843 1 C15H10N2+ 218.0838 2.11
  226.03 1 C13H7ClN2+ 226.0292 3.29
  227.0372 1 C16H5NO+ 227.0366 2.8
  228.0445 1 C16H6NO+ 228.0444 0.7
  229.0524 1 C16H7NO+ 229.0522 0.81
  243.032 1 C13H8ClN2O+ 243.032 0.18
  243.0678 1 C17H9NO+ 243.0679 -0.31
  253.0512 1 C18H7NO+ 253.0522 -3.97
  255.0317 1 C17H5NO2+ 255.0315 0.9
  256.0394 1 C17H6NO2+ 256.0393 0.49
  257.0471 1 C17H7NO2+ 257.0471 -0.12
  285.0421 1 C18H7NO3+ 285.042 0.3
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  56.0494 75822.4 652
  65.0385 7460.6 64
  70.0651 116044.9 999
  91.0542 45810.6 394
  99.044 19448.6 167
  100.0518 29930.3 257
  100.0756 41336.8 355
  119.0493 4563.3 39
  126.0105 2525.6 21
  133.0648 3458.4 29
  147.0438 2941.2 25
  163.0056 72230.6 621
  165.0216 4189.8 36
  165.0574 2550.8 21
  179.001 3797 32
  180.0683 2561.1 22
  181.0162 24601.3 211
  189.0204 2247.2 19
  192.0681 50650.1 436
  193.0761 4474 38
  202.0288 2386.1 20
  207.0912 7473.8 64
  208.0631 7642 65
  215.0367 13198.9 113
  218.0843 2796.3 24
  226.03 3236.6 27
  227.0372 6020.5 51
  228.0445 11557.3 99
  229.0524 4579.5 39
  243.032 4930.4 42
  243.0678 3769.8 32
  253.0512 4649.5 40
  255.0317 69917.2 601
  256.0394 2754.4 23
  257.0471 22809.4 196
  285.0421 12480.5 107
