ACCESSION: MSBNK-LCSB-LU134555
RECORD_TITLE: Isoxaben; LC-ESI-QFT; MS2; CE: 75; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1345
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4422
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4418
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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$EXACT_MASS: 332.1736
CH$SMILES: CCC(C)(CC)C1=NOC(NC(=O)C2=C(OC)C=CC=C2OC)=C1
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
87387-81-3
CH$LINK: CHEBI
63956
CH$LINK: KEGG
C18504
CH$LINK: PUBCHEM
CID:73672
CH$LINK: INCHIKEY
PMHURSZHKKJGBM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
66323
AC$INSTRUMENT: Q Exactive 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 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.361 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 341.0253
MS$FOCUSED_ION: PRECURSOR_M/Z 331.1663
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4926056.006836
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-00si-3900000000-dd073182a447d17910ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0145 C3HN2- 1 65.0145 -0.2
65.9986 C3NO- 1 65.9985 0.47
66.0349 C4H4N- 1 66.0349 -0.59
72.9931 C2HO3- 1 72.9931 0.42
91.0189 C6H3O- 1 91.0189 -0.33
93.0346 C6H5O- 1 93.0346 -0.26
95.0138 C5H3O2- 1 95.0139 -0.32
105.0218 C6H3NO- 1 105.022 -1.63
108.0217 C6H4O2- 1 108.0217 -0.14
108.0818 C7H10N- 1 108.0819 -1.04
117.0222 C7H3NO- 1 117.022 2.03
117.0348 C8H5O- 1 117.0346 1.42
118.0298 C7H4NO- 1 118.0298 -0.09
120.0092 C6H2NO2- 1 120.0091 0.55
121.0295 C7H5O2- 1 121.0295 0.23
123.045 C7H7O2- 1 123.0452 -1.57
132.0219 C8H4O2- 1 132.0217 1.44
132.0454 C8H6NO- 1 132.0455 -0.57
133.017 C7H3NO2- 1 133.0169 0.79
133.0294 C8H5O2- 1 133.0295 -0.95
134.0248 C7H4NO2- 1 134.0248 0.35
134.0378 C8H6O2- 1 134.0373 3.29
135.0087 C7H3O3- 1 135.0088 -0.38
146.0248 C8H4NO2- 1 146.0248 0.03
148.0405 C8H6NO2- 1 148.0404 0.79
161.0245 C9H5O3- 1 161.0244 0.24
162.0199 C8H4NO3- 1 162.0197 1.5
166.1108 C9H14N2O- 2 166.1112 -1.95
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
65.0145 4140.8 82
65.9986 50057.7 999
66.0349 4620.6 92
72.9931 5116.4 102
91.0189 4290.1 85
93.0346 9469.9 188
95.0138 6340.6 126
105.0218 3352.3 66
108.0217 17540 350
108.0818 3576.1 71
117.0222 3432.5 68
117.0348 2595.7 51
118.0298 5156 102
120.0092 7350.8 146
121.0295 47406.2 946
123.045 2000.3 39
132.0219 1843.6 36
132.0454 5985.8 119
133.017 25011.7 499
133.0294 25143.2 501
134.0248 8970.6 179
134.0378 2270 45
135.0087 3678.9 73
146.0248 3288.5 65
148.0405 12088.1 241
161.0245 15244.9 304
162.0199 3194 63
166.1108 1855.1 37
//
