ACCESSION: MSBNK-Eawag-EQ360256
RECORD_TITLE: Isoxaben; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]-
DATE: 2015.08.26
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 10.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 331.1659
MS$FOCUSED_ION: PRECURSOR_M/Z 331.1663
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$SPLASH: splash10-01c0-5900000000-fc19637e361a57138caf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
64.0067 C3N2- 1 64.0067 0.05
65.0033 C4HO- 1 65.0033 0.18
65.0145 C3HN2- 1 65.0145 0.13
65.9985 C3NO- 1 65.9985 0.04
66.0349 C4H4N- 1 66.0349 -0.5
72.9932 C2HO3- 1 72.9931 0.58
81.0346 C5H5O- 1 81.0346 0.64
82.006 C4H2O2- 1 82.006 -0.34
89.0271 C6H3N- 1 89.0271 -0.42
89.0396 C7H5- 1 89.0397 -1.05
91.0189 C6H3O- 1 91.0189 -0.53
92.0268 C6H4O- 1 92.0268 -0.14
93.0345 C6H5O- 1 93.0346 -0.84
94.006 C5H2O2- 1 94.006 -0.72
95.0138 C5H3O2- 1 95.0139 -0.35
102.035 C7H4N- 1 102.0349 1.25
105.022 C6H3NO- 1 105.022 -0.31
105.0346 C7H5O- 1 105.0346 -0.27
108.0217 C6H4O2- 1 108.0217 -0.17
108.0819 C7H10N- 1 108.0819 0.16
117.0221 C7H3NO- 1 117.022 0.92
117.0346 C8H5O- 1 117.0346 0.18
118.0299 C7H4NO- 1 118.0298 0.53
120.009 C6H2NO2- 1 120.0091 -0.6
121.0295 C7H5O2- 1 121.0295 -0.02
123.0089 C6H3O3- 1 123.0088 1.48
123.0447 C7H7O2- 1 123.0452 -4.01
132.0092 C7H2NO2- 1 132.0091 0.74
132.0216 C8H4O2- 1 132.0217 -0.89
133.0169 C7H3NO2- 1 133.0169 -0.35
133.0294 C8H5O2- 1 133.0295 -0.4
134.0248 C7H4NO2- 1 134.0248 0.13
135.0088 C7H3O3- 1 135.0088 0.02
146.0248 C8H4NO2- 1 146.0248 0.33
147.0327 C8H5NO2- 1 147.0326 1.11
148.0404 C8H6NO2- 1 148.0404 -0.28
161.0244 C9H5O3- 1 161.0244 -0.11
162.0199 C8H4NO3- 1 162.0197 1.63
172.0275 C9H4N2O2- 1 172.0278 -1.89
173.0116 C9H3NO3- 1 173.0118 -1.63
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
64.0067 11977 46
65.0033 1907.2 7
65.0145 23374.8 90
65.9985 258505.5 999
66.0349 30870.4 119
72.9932 9069.4 35
81.0346 2810.7 10
82.006 22780.9 88
89.0271 4677.1 18
89.0396 3382.2 13
91.0189 23618.6 91
92.0268 72058 278
93.0345 46592 180
94.006 2420.3 9
95.0138 49376.5 190
102.035 9504.1 36
105.022 33412.1 129
105.0346 8282 32
108.0217 96818.5 374
108.0819 14600.6 56
117.0221 39117.5 151
117.0346 22843.1 88
118.0299 23450.8 90
120.009 20421.5 78
121.0295 215687.4 833
123.0089 4246.7 16
123.0447 2377.7 9
132.0092 8313.3 32
132.0216 2168 8
133.0169 130271.6 503
133.0294 112295.8 433
134.0248 26309.5 101
135.0088 4587.6 17
146.0248 14849.6 57
147.0327 3927.4 15
148.0404 22454.3 86
161.0244 43925.4 169
162.0199 3980.9 15
172.0275 2235.8 8
173.0116 12050.5 46
//