ACCESSION: MSBNK-LCSB-LU134553
RECORD_TITLE: Isoxaben; LC-ESI-QFT; MS2; CE: 45; 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 4405
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4403
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 5121300.652344
MS$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$SPLASH: splash10-00e9-2900000000-32c94b25ca1b23af8a34
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0146 C3HN2- 1 65.0145 1.21
65.9986 C3NO- 1 65.9985 0.24
72.9932 C2HO3- 1 72.9931 0.84
81.0096 C3HN2O- 1 81.0094 1.99
93.0346 C6H5O- 1 93.0346 0.65
95.0139 C5H3O2- 1 95.0139 0.4
102.035 C7H4N- 1 102.0349 0.46
105.0346 C7H5O- 1 105.0346 0.31
107.0504 C7H7O- 1 107.0502 1.19
108.0218 C6H4O2- 1 108.0217 0.85
108.082 C7H10N- 1 108.0819 0.79
118.0299 C7H4NO- 1 118.0298 0.3
120.0094 C6H2NO2- 1 120.0091 2.77
121.0295 C7H5O2- 1 121.0295 0.17
123.0453 C7H7O2- 1 123.0452 1.28
132.0455 C8H6NO- 1 132.0455 0.24
133.0172 C7H3NO2- 1 133.0169 1.93
133.0296 C8H5O2- 1 133.0295 0.42
134.025 C7H4NO2- 1 134.0248 1.83
134.0374 C8H6O2- 1 134.0373 0.9
135.0091 C7H3O3- 1 135.0088 2.79
135.0452 C8H7O2- 1 135.0452 0.58
136.0405 C7H6NO2- 1 136.0404 0.62
137.0608 C8H9O2- 1 137.0608 0.28
146.025 C8H4NO2- 1 146.0248 2.02
148.0404 C8H6NO2- 1 148.0404 0.17
151.0402 C8H7O3- 1 151.0401 0.87
160.0403 C9H6NO2- 1 160.0404 -0.86
161.0245 C9H5O3- 1 161.0244 0.52
162.0199 C8H4NO3- 1 162.0197 1.41
162.0324 C9H6O3- 1 162.0322 0.92
162.0561 C9H8NO2- 1 162.0561 0.13
164.0355 C8H6NO3- 1 164.0353 1.15
164.0718 C9H10NO2- 1 164.0717 0.54
166.1112 C9H14N2O- 1 166.1112 0.25
173.012 C9H3NO3- 2 173.0118 0.69
176.0352 C9H6NO3- 1 176.0353 -0.4
181.0508 C9H9O4- 2 181.0506 1
188.0353 C10H6NO3- 2 188.0353 0.15
190.0147 C9H4NO4- 2 190.0146 0.47
205.0382 C10H7NO4- 2 205.0381 0.57
206.0458 C10H8NO4- 2 206.0459 -0.6
220.0615 C11H10NO4- 2 220.0615 -0.12
331.1667 C18H23N2O4- 1 331.1663 1
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
65.0146 3251.3 34
65.9986 37774.4 402
72.9932 93676.2 999
81.0096 2446.8 26
93.0346 58606.7 625
95.0139 2690.5 28
102.035 17556.3 187
105.0346 6367.2 67
107.0504 12556.6 133
108.0218 5552.4 59
108.082 3617.1 38
118.0299 19782 210
120.0094 3207.3 34
121.0295 70737.5 754
123.0453 8699.7 92
132.0455 81707.5 871
133.0172 5090.4 54
133.0296 37528.3 400
134.025 6550.3 69
134.0374 19197.7 204
135.0091 4271.4 45
135.0452 16382.5 174
136.0405 3156.6 33
137.0608 55352.3 590
146.025 11525 122
148.0404 51628.8 550
151.0402 7739.7 82
160.0403 3193.1 34
161.0245 35875.3 382
162.0199 8143.6 86
162.0324 29426.6 313
162.0561 26848.4 286
164.0355 9964.5 106
164.0718 6437.7 68
166.1112 13775.1 146
173.012 4473.9 47
176.0352 7525.5 80
181.0508 3113.3 33
188.0353 5388.4 57
190.0147 11893.2 126
205.0382 8546.5 91
206.0458 4443.9 47
220.0615 32957.1 351
331.1667 24337.4 259
//
