ACCESSION: MSBNK-Eawag-EQ360258
RECORD_TITLE: Isoxaben; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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 10.6 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$SPLASH: splash10-014i-9200000000-c3071140b1cd53c441de
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -3.05
64.0066 C3N2- 1 64.0067 -1.04
65.0032 C4HO- 1 65.0033 -0.74
65.0145 C3HN2- 1 65.0145 0.28
65.0397 C5H5- 1 65.0397 0.4
65.9985 C3NO- 1 65.9985 0.19
80.0267 C5H4O- 1 80.0268 -1.04
82.0059 C4H2O2- 1 82.006 -2.05
88.0192 C6H2N- 1 88.0193 -0.6
90.0349 C6H4N- 1 90.0349 -0.36
91.0188 C6H3O- 1 91.0189 -1.19
92.0266 C6H4O- 1 92.0268 -1.56
93.0345 C6H5O- 1 93.0346 -1.06
95.0138 C5H3O2- 1 95.0139 -0.56
105.0221 C6H3NO- 1 105.022 0.45
108.0216 C6H4O2- 1 108.0217 -0.72
121.0296 C7H5O2- 1 121.0295 0.47
133.0168 C7H3NO2- 1 133.0169 -0.73
133.0289 C8H5O2- 1 133.0295 -4.31
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
50.0035 2419.6 12
64.0066 2374.3 12
65.0032 10497.9 55
65.0145 16918.5 90
65.0397 4739.7 25
65.9985 187493.7 999
80.0267 3913.9 20
82.0059 8038.9 42
88.0192 23538.9 125
90.0349 2113.3 11
91.0188 8653.5 46
92.0266 3415.3 18
93.0345 37615.7 200
95.0138 10818.3 57
105.0221 31259.3 166
108.0216 31759 169
121.0296 36240.7 193
133.0168 3064.1 16
133.0289 2035.8 10
//
