ACCESSION: EA028512
RECORD_TITLE: Isoproturon-didemethyl; LC-ESI-ITFT; MS2; 75%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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$ANNOTATION: m/z num {formula mass error(ppm)}
  53.0384 1 C4H5+ 53.0386 -3.33
  77.0386 1 C6H5+ 77.0386 0.43
  91.0543 1 C7H7+ 91.0542 0.37
  92.0495 1 C6H6N+ 92.0495 0.26
  93.0576 1 C6H7N+ 93.0573 2.89
  93.0698 1 C7H9+ 93.0699 -0.93
  94.0652 1 C6H8N+ 94.0651 0.79
  95.0492 1 C6H7O+ 95.0491 0.83
  103.0541 1 C8H7+ 103.0542 -1.52
  105.0448 1 C6H5N2+ 105.0447 0.43
  107.0855 1 C8H11+ 107.0855 0.12
  117.07 1 C9H9+ 117.0699 0.88
  119.073 1 C8H9N+ 119.073 0.58
  119.0858 1 C9H11+ 119.0855 2.55
  120.0444 1 C7H6NO+ 120.0444 0.41
  134.0965 1 C9H12N+ 134.0964 0.26
  136.1121 1 C9H14N+ 136.1121 0.18
  137.071 1 C7H9N2O+ 137.0709 0.37
  147.0917 1 C9H11N2+ 147.0917 0.04
  162.0917 1 C10H12NO+ 162.0913 2.22
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  53.0384 6392.6 3
  77.0386 73558.8 40
  91.0543 67088.4 37
  92.0495 146792.3 81
  93.0576 6338.8 3
  93.0698 10010.9 5
  94.0652 1798191.2 999
  95.0492 7852.3 4
  103.0541 4652.6 2
  105.0448 17669.8 9
  107.0855 17500.5 9
  117.07 16681.4 9
  119.073 12339.5 6
  119.0858 6039.5 3
  120.0444 168903.5 93
  134.0965 107315.3 59
  136.1121 87061.6 48
  137.071 385659.4 214
  147.0917 28347.4 15
  162.0917 6308.3 3
