MassBank Record: MSBNK-Eawag-EA030406
ACCESSION: MSBNK-Eawag-EA030406
RECORD_TITLE: Isoproturon-monodemethyl; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-0006-9200000000-a8c96960860b8b4d06a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0288 C2H4NO+ 1 58.0287 0.69
77.0386 C6H5+ 1 77.0386 0.56
91.0543 C7H7+ 1 91.0542 0.48
92.0494 C6H6N+ 1 92.0495 -0.28
94.0652 C6H8N+ 1 94.0651 0.79
95.0487 C6H7O+ 1 95.0491 -4.43
105.0449 C6H5N2+ 1 105.0447 2.05
107.0854 C8H11+ 1 107.0855 -0.81
117.0695 C9H9+ 1 117.0699 -3.3
119.0733 C8H9N+ 1 119.073 2.51
120.0446 C7H6NO+ 1 120.0444 1.33
121.0889 C8H11N+ 1 121.0886 2.72
134.0965 C9H12N+ 1 134.0964 0.85
136.1122 C9H14N+ 1 136.1121 0.54
147.0919 C9H11N2+ 1 147.0917 1.4
151.0863 C8H11N2O+ 1 151.0866 -1.78
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
58.0288 124864.4 26
77.0386 127720.8 26
91.0543 117252.2 24
92.0494 50966.1 10
94.0652 4797469.3 999
95.0487 15789.8 3
105.0449 35360 7
107.0854 29626.3 6
117.0695 20134.8 4
119.0733 21597.4 4
120.0446 58884.7 12
121.0889 26400.7 5
134.0965 170240 35
136.1122 786713.5 163
147.0919 43831.5 9
151.0863 207227.7 43
//