ACCESSION: MSBNK-Eawag-EA028612
RECORD_TITLE: Isoproturon; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-00di-9100000000-0ef41c9474e7f4fff368
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.013 C2H2NO+ 1 56.0131 -1.43
  72.0444 C3H6NO+ 1 72.0444 0
  77.0386 C6H5+ 1 77.0386 0.17
  91.0541 C7H7+ 1 91.0542 -0.95
  92.0494 C6H6N+ 1 92.0495 -1.26
  93.0699 C7H9+ 1 93.0699 0.04
  94.0647 C6H8N+ 1 94.0651 -4.53
  106.0654 C7H8N+ 1 106.0651 2.3
  107.0855 C8H11+ 1 107.0855 -0.62
  117.0697 C9H9+ 1 117.0699 -1.17
  119.0729 C8H9N+ 1 119.073 -0.17
  120.0443 C7H6NO+ 1 120.0444 -0.5
  134.0963 C9H12N+ 1 134.0964 -0.71
  147.0916 C9H11N2+ 1 147.0917 -0.24
  162.0911 C10H12NO+ 1 162.0913 -1.3
  165.102 C9H13N2O+ 1 165.1022 -1.27
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  56.013 7180.8 2
  72.0444 2885187.5 999
  77.0386 12499.6 4
  91.0541 82225.3 28
  92.0494 19439.3 6
  93.0699 14504.4 5
  94.0647 5314.5 1
  106.0654 8736.5 3
  107.0855 53920.4 18
  117.0697 33034.3 11
  119.0729 39290.4 13
  120.0443 30870.8 10
  134.0963 313363.4 108
  147.0916 37181.7 12
  162.0911 8595.6 2
  165.102 33639.7 11
//