ACCESSION: MSBNK-Eawag-EQ360252
RECORD_TITLE: Isoxaben; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-001i-0229000000-a407d4c93aa5aaf42889
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0145 C3HN2- 1 65.0145 0.13
65.9985 C3NO- 1 65.9985 -0.72
72.9932 C2HO3- 1 72.9931 0.72
83.0502 C5H7O- 1 83.0502 -0.22
93.0345 C6H5O- 1 93.0346 -0.95
102.0348 C7H4N- 1 102.0349 -1.2
105.0346 C7H5O- 1 105.0346 0.11
107.0502 C7H7O- 1 107.0502 -0.83
118.0299 C7H4NO- 1 118.0298 0.45
121.0295 C7H5O2- 1 121.0295 -0.36
122.0373 C7H6O2- 1 122.0373 0.02
132.0454 C8H6NO- 1 132.0455 -0.51
133.0293 C8H5O2- 1 133.0295 -1.3
134.0373 C8H6O2- 1 134.0373 -0.13
135.0451 C8H7O2- 1 135.0452 -0.1
137.0608 C8H9O2- 1 137.0608 -0.39
148.0404 C8H6NO2- 1 148.0404 0.12
151.04 C8H7O3- 1 151.0401 -0.65
161.0245 C9H5O3- 1 161.0244 0.26
162.0195 C8H4NO3- 1 162.0197 -0.78
162.0323 C9H6O3- 1 162.0322 0.11
162.056 C9H8NO2- 1 162.0561 -0.07
164.0715 C9H10NO2- 1 164.0717 -1.05
166.1111 C9H14N2O- 1 166.1112 -0.67
167.1191 C9H15N2O- 1 167.119 0.62
176.0354 C9H6NO3- 1 176.0353 0.53
181.0505 C9H9O4- 1 181.0506 -0.9
188.0352 C10H6NO3- 1 188.0353 -0.57
190.0147 C9H4NO4- 1 190.0146 0.41
202.0507 C11H8NO3- 1 202.051 -1.17
205.038 C10H7NO4- 1 205.0381 -0.32
206.0458 C10H8NO4- 1 206.0459 -0.25
215.046 C11H7N2O3- 1 215.0462 -1.14
220.0615 C11H10NO4- 1 220.0615 -0.1
331.1663 C18H23N2O4- 1 331.1663 -0.09
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
65.0145 18799.4 1
65.9985 38736.9 3
72.9932 539590.9 46
83.0502 17614.8 1
93.0345 145291.8 12
102.0348 59901.3 5
105.0346 51215.7 4
107.0502 167609.2 14
118.0299 23636.6 2
121.0295 119670.1 10
122.0373 35776.7 3
132.0454 285943.4 24
133.0293 31844.3 2
134.0373 22333 1
135.0451 161078.5 13
137.0608 1498202.6 129
148.0404 201673.9 17
151.04 47937.3 4
161.0245 43127.3 3
162.0195 13162.4 1
162.0323 117680.3 10
162.056 238875.3 20
164.0715 109498.2 9
166.1111 13601.1 1
167.1191 47449.5 4
176.0354 22608.9 1
181.0505 63704.8 5
188.0352 71690.3 6
190.0147 36845.5 3
202.0507 13798.5 1
205.038 152983 13
206.0458 61115.5 5
215.046 22333.6 1
220.0615 2322025.8 200
331.1663 11570663 999
//
