MassBank Record: MSBNK-Eawag-EA028510
ACCESSION: MSBNK-Eawag-EA028510
RECORD_TITLE: Isoproturon-didemethyl; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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 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
CH$LINK: COMPTOX
DTXSID10204592
AC$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 45 % (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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-000i-1900000000-e3cb5c78992c7669f14c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0386 C6H5+ 1 77.0386 0.04
91.0541 C7H7+ 1 91.0542 -1.17
92.0495 C6H6N+ 1 92.0495 0.59
94.0652 C6H8N+ 1 94.0651 0.9
107.0858 C8H11+ 1 107.0855 2.64
120.0445 C7H6NO+ 1 120.0444 0.91
134.0965 C9H12N+ 1 134.0964 0.55
136.1122 C9H14N+ 1 136.1121 0.99
137.0711 C7H9N2O+ 1 137.0709 1.1
147.0915 C9H11N2+ 1 147.0917 -1.12
162.0914 C10H12NO+ 1 162.0913 0.55
179.1182 C10H15N2O+ 1 179.1179 1.51
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
77.0386 10737 3
91.0541 6912 1
92.0495 29220.9 8
94.0652 747158.3 213
107.0858 6121.7 1
120.0445 108626.6 31
134.0965 101254.1 28
136.1122 160433.7 45
137.0711 3499407.8 999
147.0915 21373.1 6
162.0914 91447.2 26
179.1182 891445.4 254
//