ACCESSION: MSBNK-Eawag-EA028513
RECORD_TITLE: Isoproturon-didemethyl; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 30000
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$SPLASH: splash10-0006-9100000000-4e7ee66f20fe4d3a1218
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.44
  65.0386 C5H5+ 1 65.0386 -0.41
  77.0386 C6H5+ 1 77.0386 0.56
  91.0543 C7H7+ 1 91.0542 0.37
  92.0495 C6H6N+ 1 92.0495 0.48
  93.0574 C6H7N+ 1 93.0573 0.85
  93.0698 C7H9+ 1 93.0699 -1.15
  94.0652 C6H8N+ 1 94.0651 1
  95.0491 C6H7O+ 1 95.0491 -0.12
  103.0542 C8H7+ 1 103.0542 -0.36
  105.0447 C6H5N2+ 1 105.0447 0.24
  107.0856 C8H11+ 1 107.0855 0.31
  117.07 C9H9+ 1 117.0699 0.97
  119.073 C8H9N+ 1 119.073 0.41
  120.0444 C7H6NO+ 1 120.0444 0.41
  134.0964 C9H12N+ 1 134.0964 0.11
  136.1121 C9H14N+ 1 136.1121 0.03
  137.071 C7H9N2O+ 1 137.0709 0.44
  147.0917 C9H11N2+ 1 147.0917 -0.1
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  53.0386 17003.3 11
  65.0386 7210.6 4
  77.0386 206567.8 137
  91.0543 100165.9 66
  92.0495 127906.5 85
  93.0574 27698.9 18
  93.0698 4945.7 3
  94.0652 1499330.4 999
  95.0491 25502.5 16
  103.0542 3708.7 2
  105.0447 68689.2 45
  107.0856 24431.2 16
  117.07 13410.9 8
  119.073 21530 14
  120.0444 71313.7 47
  134.0964 39637.2 26
  136.1121 27629.7 18
  137.071 65898.1 43
  147.0917 13793.9 9
//