ACCESSION: EA028505
RECORD_TITLE: Isoproturon-didemethyl; LC-ESI-ITFT; MS2; 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  77.0386 1 C6H5+ 77.0386 0.69
  91.0544 1 C7H7+ 91.0542 1.46
  92.0495 1 C6H6N+ 92.0495 0.37
  94.0652 1 C6H8N+ 94.0651 0.9
  107.0857 1 C8H11+ 107.0855 1.24
  117.0704 1 C9H9+ 117.0699 4.9
  119.0856 1 C9H11+ 119.0855 0.45
  120.0444 1 C7H6NO+ 120.0444 0.08
  134.0965 1 C9H12N+ 134.0964 0.48
  136.1121 1 C9H14N+ 136.1121 0.4
  137.071 1 C7H9N2O+ 137.0709 0.37
  147.0921 1 C9H11N2+ 147.0917 2.69
  162.0911 1 C10H12NO+ 162.0913 -1.48
  179.1181 1 C10H15N2O+ 179.1179 1.01
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  77.0386 30277.7 16
  91.0544 20091.4 10
  92.0495 122273.8 66
  94.0652 1821304.2 986
  107.0857 18591.2 10
  117.0704 12823.3 6
  119.0856 10397.9 5
  120.0444 232705.7 126
  134.0965 183101.7 99
  136.1121 189120.1 102
  137.071 1843889 999
  147.0921 44254.7 23
  162.0911 36213.3 19
  179.1181 88605.8 48
