ACCESSION: MSBNK-Eawag-EA028507
RECORD_TITLE: Isoproturon-didemethyl; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 8.0 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$SPLASH: splash10-0006-9100000000-9ac062128a447e7c65c7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.07
  65.0386 C5H5+ 1 65.0386 0.98
  77.0386 C6H5+ 1 77.0386 0.17
  91.0542 C7H7+ 1 91.0542 -0.18
  92.0495 C6H6N+ 1 92.0495 0.48
  93.0574 C6H7N+ 1 93.0573 1.28
  94.0652 C6H8N+ 1 94.0651 0.58
  95.049 C6H7O+ 1 95.0491 -1.7
  105.0447 C6H5N2+ 1 105.0447 -0.04
  107.0855 C8H11+ 1 107.0855 -0.25
  117.07 C9H9+ 1 117.0699 1.05
  119.0729 C8H9N+ 1 119.073 -0.34
  120.0444 C7H6NO+ 1 120.0444 0.33
  134.0964 C9H12N+ 1 134.0964 -0.19
  136.1122 C9H14N+ 1 136.1121 0.84
  137.071 C7H9N2O+ 1 137.0709 0.73
  147.0914 C9H11N2+ 1 147.0917 -2.07
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  53.0385 22904.2 11
  65.0386 16428.6 8
  77.0386 258957.8 130
  91.0542 130740.3 65
  92.0495 160917.1 81
  93.0574 27540 13
  94.0652 1984380.8 999
  95.049 38824.6 19
  105.0447 82059.7 41
  107.0855 32729.7 16
  117.07 22225.5 11
  119.0729 28912.2 14
  120.0444 104223.2 52
  134.0964 56198.2 28
  136.1122 37700.7 18
  137.071 84076.9 42
  147.0914 13774.5 6
//