ACCESSION: MSBNK-Eawag-EA028611
RECORD_TITLE: Isoproturon; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 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$SPLASH: splash10-00di-9200000000-d042ca641b8a4690b179
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0444 C3H6NO+ 1 72.0444 0
  91.0543 C7H7+ 1 91.0542 1.14
  92.0495 C6H6N+ 1 92.0495 0.81
  93.07 C7H9+ 1 93.0699 1.22
  107.0854 C8H11+ 1 107.0855 -1.09
  117.0697 C9H9+ 1 117.0699 -1.68
  119.073 C8H9N+ 1 119.073 0.58
  120.0443 C7H6NO+ 1 120.0444 -0.83
  134.0963 C9H12N+ 1 134.0964 -0.71
  147.0917 C9H11N2+ 1 147.0917 -0.1
  162.0913 C10H12NO+ 1 162.0913 -0.25
  165.1022 C9H13N2O+ 1 165.1022 -0.48
  207.1492 C12H19N2O+ 1 207.1492 0.24
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  72.0444 3172280 999
  91.0543 15876.7 4
  92.0495 18095.8 5
  93.07 8573.8 2
  107.0854 29003.6 9
  117.0697 13089.2 4
  119.073 9691.8 3
  120.0443 34832.2 10
  134.0963 308886 97
  147.0917 39093.9 12
  162.0913 56575.4 17
  165.1022 334347.3 105
  207.1492 138068.8 43
//