ACCESSION: MSBNK-Eawag-EA030405
RECORD_TITLE: Isoproturon-monodemethyl; LC-ESI-ITFT; MS2; CE: 60%; 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 304

CH$NAME: Isoproturon-monodemethyl
CH$NAME: 1-(4-Isoprophenyl)-3-methylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₆N₂O
CH$EXACT_MASS: 192.1263
CH$SMILES: N(C(=O)Nc1ccc(cc1)C(C)C)C
CH$IUPAC: InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14)
CH$LINK: CAS 34123-57-4
CH$LINK: PUBCHEM CID:182167
CH$LINK: INCHIKEY DOULWWSSZVEPIN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 158440
CH$LINK: COMPTOX DTXSID90891449

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 8.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 193.1341
MS$FOCUSED_ION: PRECURSOR_M/Z 193.1335
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$SPLASH: splash10-0006-9600000000-4059faef4d0f986c33c2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0288 C2H4NO+ 1 58.0287 0.51
  77.0388 C6H5+ 1 77.0386 2.77
  91.0541 C7H7+ 1 91.0542 -1.83
  92.0495 C6H6N+ 1 92.0495 0.7
  93.0574 C6H7N+ 1 93.0573 1.39
  94.0652 C6H8N+ 1 94.0651 0.58
  105.0447 C6H5N2+ 1 105.0447 -0.61
  107.0851 C8H11+ 1 107.0855 -4.36
  120.0449 C7H6NO+ 1 120.0444 4.08
  134.0964 C9H12N+ 1 134.0964 0.03
  136.1121 C9H14N+ 1 136.1121 0.32
  147.0918 C9H11N2+ 1 147.0917 1.06
  151.0866 C8H11N2O+ 1 151.0866 0.4
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  58.0288 88217.3 19
  77.0388 45545.8 9
  91.0541 27094 5
  92.0495 28778.5 6
  93.0574 17305.8 3
  94.0652 4609257.8 999
  105.0447 12287.3 2
  107.0851 20358.2 4
  120.0449 50796.4 11
  134.0964 237025.2 51
  136.1121 1658375.5 359
  147.0918 38218 8
  151.0866 1322209.3 286
//