ACCESSION: EA028507
RECORD_TITLE: Isoproturon-didemethyl; LC-ESI-ITFT; MS2; 90%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  53.0385 1 C4H5+ 53.0386 -1.07
  65.0386 1 C5H5+ 65.0386 0.98
  77.0386 1 C6H5+ 77.0386 0.17
  91.0542 1 C7H7+ 91.0542 -0.18
  92.0495 1 C6H6N+ 92.0495 0.48
  93.0574 1 C6H7N+ 93.0573 1.28
  94.0652 1 C6H8N+ 94.0651 0.58
  95.049 1 C6H7O+ 95.0491 -1.7
  105.0447 1 C6H5N2+ 105.0447 -0.04
  107.0855 1 C8H11+ 107.0855 -0.25
  117.07 1 C9H9+ 117.0699 1.05
  119.0729 1 C8H9N+ 119.073 -0.34
  120.0444 1 C7H6NO+ 120.0444 0.33
  134.0964 1 C9H12N+ 134.0964 -0.19
  136.1122 1 C9H14N+ 136.1121 0.84
  137.071 1 C7H9N2O+ 137.0709 0.73
  147.0914 1 C9H11N2+ 147.0917 -2.07
PK$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
