ACCESSION: MSBNK-Eawag-EA028504
RECORD_TITLE: Isoproturon-didemethyl; LC-ESI-ITFT; MS2; CE: 45%; 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 285

CH$NAME: Isoproturon-didemethyl
CH$NAME: [4-(propan-2-yl)phenyl]urea
CH$NAME: 1-(4-Isopropylphenyl)urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₄N₂O
CH$EXACT_MASS: 178.1106
CH$SMILES: N(C(=O)N)c1ccc(cc1)C(C)C
CH$IUPAC: InChI=1S/C10H14N2O/c1-7(2)8-3-5-9(6-4-8)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13)
CH$LINK: CAS 56046-17-4
CH$LINK: PUBCHEM CID:185831
CH$LINK: INCHIKEY ABBKOIZWGCVCKE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 161537
CH$LINK: COMPTOX DTXSID10204592

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 8.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 179.1183
MS$FOCUSED_ION: PRECURSOR_M/Z 179.1179
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$SPLASH: splash10-000i-1900000000-b89f2f825a90cdd9a92b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0386 C6H5+ 1 77.0386 0.82
  92.0495 C6H6N+ 1 92.0495 -0.06
  94.0651 C6H8N+ 1 94.0651 0.05
  120.0443 C7H6NO+ 1 120.0444 -1.08
  134.0965 C9H12N+ 1 134.0964 0.18
  136.112 C9H14N+ 1 136.1121 -0.7
  137.071 C7H9N2O+ 1 137.0709 0.22
  162.0912 C10H12NO+ 1 162.0913 -0.93
  179.1178 C10H15N2O+ 1 179.1179 -0.67
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  77.0386 15276.4 3
  92.0495 28186 7
  94.0651 837068.7 211
  120.0443 116715.6 29
  134.0965 116745.8 29
  136.112 188772 47
  137.071 3958687.9 999
  162.0912 93561.5 23
  179.1178 961681.3 242
//