ACCESSION: MSBNK-Eawag-EQ360208
RECORD_TITLE: Isoxaben; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-0a4i-9700000000-33ba998a0ba4c438978f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.17
51.0229 C4H3+ 1 51.0229 -0.32
53.0022 C3HO+ 1 53.0022 -0.21
53.0386 C4H5+ 1 53.0386 -0.12
54.0464 C4H6+ 1 54.0464 -0.58
55.0178 C3H3O+ 1 55.0178 -0.38
61.0072 C5H+ 1 61.0073 -0.6
62.015 C5H2+ 1 62.0151 -0.99
63.0229 C5H3+ 1 63.0229 -0.42
64.0307 C5H4+ 1 64.0308 -0.65
65.0021 C4HO+ 1 65.0022 -0.79
65.0385 C5H5+ 1 65.0386 -0.87
66.01 C4H2O+ 1 66.01 -0.55
66.0463 C5H6+ 1 66.0464 -0.93
68.9971 C3HO2+ 1 68.9971 -0.81
74.015 C6H2+ 1 74.0151 -0.97
75.0228 C6H3+ 1 75.0229 -1.15
77.0385 C6H5+ 1 77.0386 -1.51
78.0463 C6H6+ 1 78.0464 -1.69
79.0178 C5H3O+ 1 79.0178 -0.9
81.0335 C5H5O+ 1 81.0335 -0.51
90.01 C6H2O+ 1 90.01 -0.07
91.0179 C6H3O+ 1 91.0178 0.32
92.0256 C6H4O+ 1 92.0257 -0.61
92.0368 C5H4N2+ 1 92.0369 -0.86
94.0413 C6H6O+ 1 94.0413 -0.49
95.0491 C6H7O+ 1 95.0491 -0.54
105.0447 C6H5N2+ 1 105.0447 -0.14
107.0127 C6H3O2+ 1 107.0128 -0.8
119.0127 C7H3O2+ 1 119.0128 -0.13
120.0205 C7H4O2+ 1 120.0206 -0.67
121.0282 C7H5O2+ 1 121.0284 -1.78
122.0361 C7H6O2+ 1 122.0362 -0.74
125.0233 C6H5O3+ 1 125.0233 -0.24
139.0388 C7H7O3+ 1 139.039 -1.15
150.031 C8H6O3+ 1 150.0311 -0.64
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
50.0151 12824913 70
51.0229 8975830 49
53.0022 11299709 61
53.0386 2785162.5 15
54.0464 1936642 10
55.0178 55982164 306
61.0072 380644.8 2
62.015 1369561.9 7
63.0229 20627788 113
64.0307 11782128 64
65.0021 871604.6 4
65.0385 4064379.2 22
66.01 515882 2
66.0463 3505993 19
68.9971 2576795.8 14
74.015 1915689.2 10
75.0228 17111422 93
77.0385 6061089.5 33
78.0463 317886.9 1
79.0178 42547572 233
81.0335 1207347.5 6
90.01 479791.3 2
91.0179 856867.8 4
92.0256 15097004 82
92.0368 1271044.5 6
94.0413 704225.4 3
95.0491 5951466 32
105.0447 3871716.2 21
107.0127 182207856 999
119.0127 1882244.9 10
120.0205 492940.1 2
121.0282 506420.2 2
122.0361 4950866 27
125.0233 2459204.8 13
139.0388 734039.6 4
150.031 397345 2
//
