ACCESSION: MSBNK-Eawag-EA030413
RECORD_TITLE: Isoproturon-monodemethyl; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 30000
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: splash10-0006-9100000000-5ccd9230141cf5c1e054
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.12
58.0287 C2H4NO+ 1 58.0287 0
77.0386 C6H5+ 1 77.0386 0.69
91.0543 C7H7+ 1 91.0542 0.48
92.0496 C6H6N+ 1 92.0495 0.92
93.0573 C6H7N+ 1 93.0573 0.32
94.0652 C6H8N+ 1 94.0651 0.9
95.0492 C6H7O+ 1 95.0491 0.3
104.0621 C8H8+ 1 104.0621 0.27
105.0447 C6H5N2+ 1 105.0447 0.15
107.0856 C8H11+ 1 107.0855 0.59
117.07 C9H9+ 1 117.0699 0.8
119.073 C8H9N+ 1 119.073 0.58
119.0856 C9H11+ 1 119.0855 0.28
120.0443 C7H6NO+ 1 120.0444 -0.34
120.0809 C8H10N+ 1 120.0808 1.03
121.0886 C8H11N+ 1 121.0886 -0.01
134.0965 C9H12N+ 1 134.0964 0.33
136.1121 C9H14N+ 1 136.1121 0.25
147.0917 C9H11N2+ 1 147.0917 0.38
151.0864 C8H11N2O+ 1 151.0866 -1.05
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
53.0386 14422.5 5
58.0287 96293 39
77.0386 259112.9 105
91.0543 138699.2 56
92.0496 27026.6 10
93.0573 39490 16
94.0652 2455312.3 999
95.0492 29024.9 11
104.0621 20846.6 8
105.0447 75569.6 30
107.0856 20138 8
117.07 18741.4 7
119.073 23993.8 9
119.0856 5551.9 2
120.0443 12258.9 4
120.0809 14922.9 6
121.0886 19704.7 8
134.0965 58561.5 23
136.1121 151375.7 61
147.0917 22381.9 9
151.0864 7108.7 2
//
