ACCESSION: EA012207
RECORD_TITLE: Propaquizafop; LC-ESI-ITFT; MS2; 90%; 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 90 % (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 -1.88
  65.0385 1 C5H5+ 65.0386 -1.33
  70.065 1 C4H8N+ 70.0651 -1.08
  77.0386 1 C6H5+ 77.0386 -0.22
  91.0541 1 C7H7+ 91.0542 -1.39
  99.0439 1 C5H7O2+ 99.0441 -1.47
  100.018 1 C7H2N+ 100.0182 -1.45
  100.0518 1 C5H8O2+ 100.0519 -0.61
  100.0757 1 C5H10NO+ 100.0757 0.6
  119.0489 1 C8H7O+ 119.0491 -2.28
  123.9948 1 C6H3ClN+ 123.9949 -0.19
  126.0102 1 C6H5ClN+ 126.0105 -2.64
  163.0056 1 C8H4ClN2+ 163.0058 -0.75
  164.0008 1 C7H3ClN3+ 164.001 -1.17
  164.0492 1 C12H6N+ 164.0495 -1.62
  165.0219 1 C8H6ClN2+ 165.0214 3.02
  165.0572 1 C12H7N+ 165.0573 -0.67
  179.0596 1 C12H7N2+ 179.0604 -4.38
  180.0689 1 C12H8N2+ 180.0682 3.83
  181.0157 1 C11H3NO2+ 181.0158 -0.66
  191.0599 1 C13H7N2+ 191.0604 -2.38
  192.068 1 C13H8N2+ 192.0682 -0.83
  194.0846 1 C13H10N2+ 194.0838 3.61
  207.0913 1 C14H11N2+ 207.0917 -1.71
  208.063 1 C13H8N2O+ 208.0631 -0.36
  215.0373 1 C12H8ClN2+ 215.0371 0.92
  226.0294 1 C13H7ClN2+ 226.0292 0.72
  227.0366 1 C16H5NO+ 227.0366 -0.07
  228.0445 1 C16H6NO+ 228.0444 0.39
  229.0533 1 C13H10ClN2+ 229.0527 2.65
  255.0315 1 C17H5NO2+ 255.0315 0.24
  257.0469 1 C17H7NO2+ 257.0471 -0.82
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  56.0494 79536 722
  65.0385 13614.4 123
  70.065 110034.7 999
  77.0386 8670.4 78
  91.0541 41712.3 378
  99.0439 30854 280
  100.018 4469.8 40
  100.0518 19816.6 179
  100.0757 12337.7 112
  119.0489 3819.5 34
  123.9948 2706.4 24
  126.0102 4656.7 42
  163.0056 100291.9 910
  164.0008 49744.2 451
  164.0492 11592.6 105
  165.0219 3007.7 27
  165.0572 18670.8 169
  179.0596 5836.2 52
  180.0689 4055.9 36
  181.0157 18960.9 172
  191.0599 11361.5 103
  192.068 105692.2 959
  194.0846 3517.1 31
  207.0913 9341.9 84
  208.063 5770.2 52
  215.0373 10427.9 94
  226.0294 10595.1 96
  227.0366 9029.3 81
  228.0445 4682.7 42
  229.0533 6557.2 59
  255.0315 22241.5 201
  257.0469 14493.8 131
