ACCESSION: MSBNK-Eawag-EA030407
RECORD_TITLE: Isoproturon-monodemethyl; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 8.6 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$SPLASH: splash10-0006-9100000000-90047e8730b8294c7f11
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0387 C4H5+ 1 53.0386 1.57
  58.0288 C2H4NO+ 1 58.0287 0.86
  77.0386 C6H5+ 1 77.0386 0.82
  91.0543 C7H7+ 1 91.0542 0.59
  92.0495 C6H6N+ 1 92.0495 0.16
  93.0574 C6H7N+ 1 93.0573 0.96
  94.0652 C6H8N+ 1 94.0651 1
  95.0492 C6H7O+ 1 95.0491 0.2
  104.0622 C8H8+ 1 104.0621 1.81
  105.0447 C6H5N2+ 1 105.0447 -0.42
  107.0854 C8H11+ 1 107.0855 -1.37
  117.0698 C9H9+ 1 117.0699 -0.66
  119.0728 C8H9N+ 1 119.073 -1.27
  120.0448 C7H6NO+ 1 120.0444 3.16
  120.0806 C8H10N+ 1 120.0808 -1.46
  121.0892 C8H11N+ 1 121.0886 4.62
  134.0965 C9H12N+ 1 134.0964 0.18
  136.1121 C9H14N+ 1 136.1121 0.32
  147.0924 C9H11N2+ 1 147.0917 5
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  53.0387 19047.3 4
  58.0288 161834.2 41
  77.0386 413481.4 106
  91.0543 234076.2 60
  92.0495 44163.4 11
  93.0574 37723.1 9
  94.0652 3879202.2 999
  95.0492 46428.5 11
  104.0622 39600.7 10
  105.0447 117030.7 30
  107.0854 52943 13
  117.0698 39496.2 10
  119.0728 45388.4 11
  120.0448 28388.6 7
  120.0806 21433.7 5
  121.0892 25039.7 6
  134.0965 89255.9 22
  136.1121 247428 63
  147.0924 20556.7 5
//