ACCESSION: EA012204
RECORD_TITLE: Propaquizafop; LC-ESI-ITFT; MS2; 45%; 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 45 % (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 -0.99
  70.0651 1 C4H8N+ 70.0651 -0.37
  91.0542 1 C7H7+ 91.0542 0.04
  99.044 1 C5H7O2+ 99.0441 -0.46
  100.0518 1 C5H8O2+ 100.0519 -0.41
  100.0757 1 C5H10NO+ 100.0757 -0.1
  119.0489 1 C8H7O+ 119.0491 -1.94
  120.0574 1 C8H8O+ 120.057 3.53
  147.0438 1 C9H7O2+ 147.0441 -1.94
  163.0061 1 C8H4ClN2+ 163.0058 2.13
  181.0159 1 C11H3NO2+ 181.0158 0.61
  192.0779 1 C11H12O3+ 192.0781 -1.17
  236.0941 1 C15H12N2O+ 236.0944 -1.54
  243.0315 1 C16H5NO2+ 243.0315 0.04
  243.0682 1 C14H12ClN2+ 243.0684 -0.67
  253.0528 1 C18H7NO+ 253.0522 2.47
  255.0319 1 C14H8ClN2O+ 255.032 -0.22
  256.0387 1 C17H6NO2+ 256.0393 -2.32
  271.0629 1 C18H9NO2+ 271.0628 0.52
  285.0423 1 C15H10ClN2O2+ 285.0425 -0.74
  299.0577 1 C19H9NO3+ 299.0577 0.09
  327.0531 1 C17H12ClN2O3+ 327.0531 0.13
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  56.0494 104562.4 413
  70.0651 93792.3 371
  91.0542 56288.6 222
  99.044 19720.7 78
  100.0518 63149.7 249
  100.0757 252374.9 999
  119.0489 8908.2 35
  120.0574 3048.9 12
  147.0438 6031.2 23
  163.0061 5823.1 23
  181.0159 13661.9 54
  192.0779 19406 76
  236.0941 13952.2 55
  243.0315 28716.1 113
  243.0682 39747.7 157
  253.0528 12035.2 47
  255.0319 35983.8 142
  256.0387 4066.8 16
  271.0629 82930.1 328
  285.0423 18485.6 73
  299.0577 121172.4 479
  327.0531 19860.6 78
