ACCESSION: EA012210
RECORD_TITLE: Propaquizafop; LC-ESI-ITFT; MS2; 45%; 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 45 % (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 -1.35
  70.0651 1 C4H8N+ 70.0651 -0.37
  91.0542 1 C7H7+ 91.0542 -0.62
  99.044 1 C5H7O2+ 99.0441 -0.67
  100.0518 1 C5H8O2+ 100.0519 -0.61
  100.0757 1 C5H10NO+ 100.0757 -0.3
  118.0863 1 C5H12NO2+ 118.0863 0.13
  119.049 1 C8H7O+ 119.0491 -1.52
  120.057 1 C8H8O+ 120.057 0.61
  133.0643 1 C9H9O+ 133.0648 -3.99
  147.0441 1 C9H7O2+ 147.0441 0.23
  163.0055 1 C8H4ClN2+ 163.0058 -1.36
  181.0162 1 C8H6ClN2O+ 181.0163 -0.48
  191.07 1 C11H11O3+ 191.0703 -1.57
  192.0779 1 C11H12O3+ 192.0781 -0.81
  207.0916 1 C14H11N2+ 207.0917 -0.41
  208.1002 1 C14H12N2+ 208.0995 3.6
  235.0866 1 C15H11N2O+ 235.0866 0.22
  236.0941 1 C15H12N2O+ 236.0944 -1.2
  243.0318 1 C13H8ClN2O+ 243.032 -0.69
  243.0682 1 C14H12ClN2+ 243.0684 -0.75
  253.0523 1 C18H7NO+ 253.0522 0.33
  255.0316 1 C17H5NO2+ 255.0315 0.59
  256.0396 1 C14H9ClN2O+ 256.0398 -0.83
  271.0629 1 C18H9NO2+ 271.0628 0.44
  283.0632 1 C16H12ClN2O+ 283.0633 -0.17
  285.0424 1 C15H10ClN2O2+ 285.0425 -0.6
  299.0578 1 C19H9NO3+ 299.0577 0.35
  327.0527 1 C20H9NO4+ 327.0526 0.25
  353.1069 1 C20H18ClN2O2+ 353.1051 4.87
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  56.0494 95194.7 406
  70.0651 82121 350
  91.0542 48258.5 206
  99.044 20069.9 85
  100.0518 55142.8 235
  100.0757 233993.5 999
  118.0863 2534.5 10
  119.049 9694.7 41
  120.057 2368.7 10
  133.0643 2546.2 10
  147.0441 6847.4 29
  163.0055 7888 33
  181.0162 13039.4 55
  191.07 6979.4 29
  192.0779 11941.9 50
  207.0916 3780.3 16
  208.1002 3146.6 13
  235.0866 3327.1 14
  236.0941 14513.2 61
  243.0318 22394.8 95
  243.0682 38246 163
  253.0523 6694.3 28
  255.0316 31193 133
  256.0396 6422.3 27
  271.0629 70332.6 300
  283.0632 2956.8 12
  285.0424 20817.4 88
  299.0578 116510.4 497
  327.0527 15949.6 68
  353.1069 1849 7
