ACCESSION: MSBNK-Eawag-EA028512
RECORD_TITLE: Isoproturon-didemethyl; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-0006-9300000000-e9350486bbae4da07c1e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0384 C4H5+ 1 53.0386 -3.33
77.0386 C6H5+ 1 77.0386 0.43
91.0543 C7H7+ 1 91.0542 0.37
92.0495 C6H6N+ 1 92.0495 0.26
93.0576 C6H7N+ 1 93.0573 2.89
93.0698 C7H9+ 1 93.0699 -0.93
94.0652 C6H8N+ 1 94.0651 0.79
95.0492 C6H7O+ 1 95.0491 0.83
103.0541 C8H7+ 1 103.0542 -1.52
105.0448 C6H5N2+ 1 105.0447 0.43
107.0855 C8H11+ 1 107.0855 0.12
117.07 C9H9+ 1 117.0699 0.88
119.073 C8H9N+ 1 119.073 0.58
119.0858 C9H11+ 1 119.0855 2.55
120.0444 C7H6NO+ 1 120.0444 0.41
134.0965 C9H12N+ 1 134.0964 0.26
136.1121 C9H14N+ 1 136.1121 0.18
137.071 C7H9N2O+ 1 137.0709 0.37
147.0917 C9H11N2+ 1 147.0917 0.04
162.0917 C10H12NO+ 1 162.0913 2.22
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
53.0384 6392.6 3
77.0386 73558.8 40
91.0543 67088.4 37
92.0495 146792.3 81
93.0576 6338.8 3
93.0698 10010.9 5
94.0652 1798191.2 999
95.0492 7852.3 4
103.0541 4652.6 2
105.0448 17669.8 9
107.0855 17500.5 9
117.07 16681.4 9
119.073 12339.5 6
119.0858 6039.5 3
120.0444 168903.5 93
134.0965 107315.3 59
136.1121 87061.6 48
137.071 385659.4 214
147.0917 28347.4 15
162.0917 6308.3 3
//