ACCESSION: MSBNK-Eawag-EA028607
RECORD_TITLE: Isoproturon; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 286

CH$NAME: Isoproturon
CH$NAME: 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₈N₂O
CH$EXACT_MASS: 206.1414
CH$SMILES: c1(ccc(C(C)C)cc1)NC(N(C)C)=O
CH$IUPAC: InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)
CH$LINK: CAS 34123-59-6
CH$LINK: KEGG C11005
CH$LINK: PUBCHEM CID:36679
CH$LINK: INCHIKEY PUIYMUZLKQOUOZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 33695
CH$LINK: COMPTOX DTXSID1042077

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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 8.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 207.1493
MS$FOCUSED_ION: PRECURSOR_M/Z 207.1492
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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-00di-9100000000-b2eddf298470fc31d7ba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0129 C2H2NO+ 1 56.0131 -2.68
  72.0444 C3H6NO+ 1 72.0444 0.14
  77.0385 C6H5+ 1 77.0386 -0.6
  91.0542 C7H7+ 1 91.0542 -0.62
  92.0494 C6H6N+ 1 92.0495 -0.39
  93.0696 C7H9+ 1 93.0699 -3.3
  103.0539 C8H7+ 1 103.0542 -3.46
  105.0696 C8H9+ 1 105.0699 -2.73
  107.0854 C8H11+ 1 107.0855 -1.18
  117.0694 C9H9+ 1 117.0699 -4.33
  118.0653 C8H8N+ 1 118.0651 1.82
  119.073 C8H9N+ 1 119.073 0.83
  120.0443 C7H6NO+ 1 120.0444 -0.75
  134.0964 C9H12N+ 1 134.0964 -0.27
  147.0917 C9H11N2+ 1 147.0917 0.31
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  56.0129 11014.1 3
  72.0444 3248586.7 999
  77.0385 25326.5 7
  91.0542 166282.8 51
  92.0494 26881.4 8
  93.0696 12340.1 3
  103.0539 12500.9 3
  105.0696 16660.6 5
  107.0854 94147.9 28
  117.0694 45308.1 13
  118.0653 14938.3 4
  119.073 77029 23
  120.0443 19733.7 6
  134.0964 180739.2 55
  147.0917 18002.1 5
//