ACCESSION: MSBNK-Eawag-EQ360209
RECORD_TITLE: Isoxaben; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-0pb9-9200000000-cd841242ea07462e9e0a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.023 C4H3+ 1 51.0229 0.46
53.0022 C3HO+ 1 53.0022 0.36
53.0386 C4H5+ 1 53.0386 -0.12
54.0464 C4H6+ 1 54.0464 -0.03
55.0178 C3H3O+ 1 55.0178 -0.02
61.0073 C5H+ 1 61.0073 0.06
62.0151 C5H2+ 1 62.0151 -0.19
63.0229 C5H3+ 1 63.0229 -0.1
64.0307 C5H4+ 1 64.0308 -0.34
65.0022 C4HO+ 1 65.0022 -0.48
65.0386 C5H5+ 1 65.0386 -0.41
66.01 C4H2O+ 1 66.01 -0.09
66.0464 C5H6+ 1 66.0464 -0.48
67.9892 C3O2+ 1 67.9893 -0.45
68.9971 C3HO2+ 1 68.9971 -0.81
74.0151 C6H2+ 1 74.0151 -0.7
75.0229 C6H3+ 1 75.0229 -0.75
77.0385 C6H5+ 1 77.0386 -1.12
78.01 C5H2O+ 1 78.01 0.05
78.0463 C6H6+ 1 78.0464 -1.17
79.0178 C5H3O+ 1 79.0178 -0.52
81.0335 C5H5O+ 1 81.0335 -0.14
90.01 C6H2O+ 1 90.01 -0.29
91.0178 C6H3O+ 1 91.0178 -0.23
92.0256 C6H4O+ 1 92.0257 -0.28
92.0369 C5H4N2+ 1 92.0369 -0.43
95.0491 C6H7O+ 1 95.0491 -0.22
105.0448 C6H5N2+ 1 105.0447 0.34
107.0127 C6H3O2+ 1 107.0128 -0.24
119.0127 C7H3O2+ 1 119.0128 -0.05
122.0363 C7H6O2+ 1 122.0362 0.73
125.0233 C6H5O3+ 1 125.0233 0
139.0389 C7H7O3+ 1 139.039 -0.72
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
50.0151 26780688 446
51.023 23311156 388
53.0022 16159977 269
53.0386 1800971.5 30
54.0464 1182102.5 19
55.0178 59893956 999
61.0073 994234.8 16
62.0151 3945896.5 65
63.0229 34538692 576
64.0307 8820420 147
65.0022 2240377 37
65.0386 3197227.5 53
66.01 853808.4 14
66.0464 1693255 28
67.9892 107380.4 1
68.9971 2862971.5 47
74.0151 5238742.5 87
75.0229 12398706 206
77.0385 2312276 38
78.01 282591.9 4
78.0463 111846.4 1
79.0178 25376830 423
81.0335 620712.6 10
90.01 267289.6 4
91.0178 786139.7 13
92.0256 4378208.5 73
92.0369 523589.2 8
95.0491 1965612.5 32
105.0448 849697.3 14
107.0127 51363496 856
119.0127 715788.1 11
122.0363 132485.2 2
125.0233 1003136.6 16
139.0389 97092.4 1
//
