ACCESSION: MSBNK-Eawag-EQ360257
RECORD_TITLE: Isoxaben; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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 10.6 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$SPLASH: splash10-06di-9600000000-9ae3d64b4264a9821ca0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0034 C3N- 1 50.0036 -4.45
64.0067 C3N2- 1 64.0067 -0.57
65.0033 C4HO- 1 65.0033 0.33
65.0146 C3HN2- 1 65.0145 0.9
65.9985 C3NO- 1 65.9985 -0.11
66.035 C4H4N- 1 66.0349 0.72
72.9933 C2HO3- 1 72.9931 1.82
80.0268 C5H4O- 1 80.0268 0.96
82.006 C4H2O2- 1 82.006 -0.46
88.0192 C6H2N- 1 88.0193 -0.71
89.0269 C6H3N- 1 89.0271 -1.77
89.0398 C7H5- 1 89.0397 1.42
90.0348 C6H4N- 1 90.0349 -1.25
91.0189 C6H3O- 1 91.0189 -0.75
92.0268 C6H4O- 1 92.0268 0.18
93.0345 C6H5O- 1 93.0346 -0.41
95.0138 C5H3O2- 1 95.0139 -0.14
105.0219 C6H3NO- 1 105.022 -0.69
108.0216 C6H4O2- 1 108.0217 -0.26
117.0217 C7H3NO- 1 117.022 -2.75
117.0344 C8H5O- 1 117.0346 -1.95
118.0299 C7H4NO- 1 118.0298 0.7
121.0295 C7H5O2- 1 121.0295 0.06
132.0091 C7H2NO2- 1 132.0091 -0.17
133.0169 C7H3NO2- 1 133.0169 -0.5
133.0295 C8H5O2- 1 133.0295 -0.25
134.0247 C7H4NO2- 1 134.0248 -0.46
146.0248 C8H4NO2- 1 146.0248 0.19
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
50.0034 1712.2 8
64.0067 4104.2 19
65.0033 3640.6 17
65.0146 18318.4 87
65.9985 209794 999
66.035 17117.9 81
72.9933 1875.8 8
80.0268 3850.6 18
82.006 9521.7 45
88.0192 9669 46
89.0269 8359.6 39
89.0398 5985.9 28
90.0348 3717.1 17
91.0189 18312.8 87
92.0268 43832.6 208
93.0345 50117.4 238
95.0138 28320.5 134
105.0219 53874.7 256
108.0216 69318.4 330
117.0217 2651.9 12
117.0344 7279.1 34
118.0299 4482 21
121.0295 107354.1 511
132.0091 2518.6 11
133.0169 53816.5 256
133.0295 24791.6 118
134.0247 2574.5 12
146.0248 2884.2 13
//
