ACCESSION: MSBNK-Eawag-EQ360207
RECORD_TITLE: Isoxaben; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3602
CH$NAME: Isoxaben
CH$NAME: 2,6-dimethoxy-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H24N2O4
CH$EXACT_MASS: 332.17361
CH$SMILES: CCC(C)(CC)C1=NOC(=C1)NC(=O)C2=C(C=CC=C2OC)OC
CH$IUPAC: InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21)
CH$LINK: CAS
82558-50-7
CH$LINK: CHEBI
63956
CH$LINK: KEGG
C18504
CH$LINK: PUBCHEM
CID:73672
CH$LINK: INCHIKEY
PMHURSZHKKJGBM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
66323
CH$LINK: COMPTOX
DTXSID8024159
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 10.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 333.1799
MS$FOCUSED_ION: PRECURSOR_M/Z 333.1809
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0a4i-3900000000-4d59f023a9a0c9d21711
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.43
51.0228 C4H3+ 1 51.0229 -1.89
53.0021 C3HO+ 1 53.0022 -0.96
53.0386 C4H5+ 1 53.0386 -0.12
54.0464 C4H6+ 1 54.0464 -0.4
55.0178 C3H3O+ 1 55.0178 -0.38
63.0229 C5H3+ 1 63.0229 -0.74
64.0307 C5H4+ 1 64.0308 -0.65
65.0386 C5H5+ 1 65.0386 -0.41
66.0464 C5H6+ 1 66.0464 -0.63
68.9971 C3HO2+ 1 68.9971 -0.52
74.015 C6H2+ 1 74.0151 -1.51
75.0228 C6H3+ 1 75.0229 -1.15
77.0385 C6H5+ 1 77.0386 -1.38
78.0463 C6H6+ 1 78.0464 -0.92
79.0178 C5H3O+ 1 79.0178 -0.9
79.0542 C6H7+ 1 79.0542 -0.97
81.0334 C5H5O+ 1 81.0335 -1.25
82.0413 C5H6O+ 1 82.0413 -0.56
90.01 C6H2O+ 1 90.01 -0.18
92.0256 C6H4O+ 1 92.0257 -0.5
93.0335 C6H5O+ 1 93.0335 -0.44
94.0413 C6H6O+ 1 94.0413 -0.39
95.0491 C6H7O+ 1 95.0491 -0.54
103.0179 C7H3O+ 1 103.0178 0.28
105.0447 C6H5N2+ 1 105.0447 0.05
107.0127 C6H3O2+ 1 107.0128 -0.8
109.0647 C7H9O+ 1 109.0648 -0.75
119.0127 C7H3O2+ 1 119.0128 -0.8
120.0206 C7H4O2+ 1 120.0206 -0.26
121.0283 C7H5O2+ 1 121.0284 -1.04
122.0362 C7H6O2+ 1 122.0362 -0.58
125.0233 C6H5O3+ 1 125.0233 -0.24
135.0439 C8H7O2+ 1 135.0441 -1.08
139.0388 C7H7O3+ 1 139.039 -0.87
150.0311 C8H6O3+ 1 150.0311 -0.3
165.0547 C9H9O3+ 1 165.0546 0.48
168.0416 C8H8O4+ 1 168.0417 -0.54
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
50.0151 4306340 14
51.0228 2894502.5 9
53.0021 3877342 13
53.0386 4416882 15
54.0464 1028452.7 3
55.0178 17916794 61
63.0229 5097296.5 17
64.0307 5460730 18
65.0386 2823268.2 9
66.0464 3669625.2 12
68.9971 1395029.4 4
74.015 437217.8 1
75.0228 14608406 49
77.0385 11691603 39
78.0463 589842.4 2
79.0178 23227022 79
79.0542 2631415.5 8
81.0334 1405428.9 4
82.0413 325782.4 1
90.01 380834.6 1
92.0256 23004964 78
93.0335 478902.7 1
94.0413 2226402 7
95.0491 13172877 45
103.0179 380239.8 1
105.0447 8294085.5 28
107.0127 292279008 999
109.0647 357821.9 1
119.0127 1832803.4 6
120.0206 2808055.5 9
121.0283 1451697.9 4
122.0362 51612780 176
125.0233 4258416.5 14
135.0439 1022238.2 3
139.0388 954665.2 3
150.0311 7349468.5 25
165.0547 976584.4 3
168.0416 1609425.4 5
//
