ACCESSION: MSBNK-LCSB-LU134504
RECORD_TITLE: Isoxaben; LC-ESI-QFT; MS2; CE: 60; 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 9051
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9050
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
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$CHROMATOGRAPHY: RETENTION_TIME 17.390 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 333.1809
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 29348567
MS$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$SPLASH: splash10-014i-0900000000-f0cc88e0ac29b4a83698
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.48
57.0699 C4H9+ 1 57.0699 1.26
75.023 C6H3+ 1 75.0229 0.5
77.0385 C6H5+ 1 77.0386 -1.02
79.0542 C6H7+ 1 79.0542 -0.09
81.0335 C5H5O+ 1 81.0335 0.24
81.07 C6H9+ 1 81.0699 1.26
91.0543 C7H7+ 1 91.0542 0.5
92.0256 C6H4O+ 1 92.0257 -0.79
94.0413 C6H6O+ 1 94.0413 -0.49
95.0492 C6H7O+ 1 95.0491 0.43
105.0336 C7H5O+ 1 105.0335 0.78
105.0448 C6H5N2+ 1 105.0447 0.32
107.0127 C6H3O2+ 1 107.0128 -0.28
107.0492 C7H7O+ 1 107.0491 0.13
109.0649 C7H9O+ 1 109.0648 0.56
122.0363 C7H6O2+ 1 122.0362 0.19
123.0441 C7H7O2+ 1 123.0441 0.53
125.0597 C7H9O2+ 1 125.0597 -0.1
135.044 C8H7O2+ 1 135.0441 -0.11
135.0551 C7H7N2O+ 1 135.0553 -1.14
137.0598 C8H9O2+ 1 137.0597 0.94
150.0312 C8H6O3+ 1 150.0311 0.45
165.0547 C9H9O3+ 1 165.0546 0.21
168.0417 C8H8O4+ 1 168.0417 -0.23
182.0574 C9H10O4+ 2 182.0574 0.23
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
53.0386 60579.9 3
57.0699 16624.5 1
75.023 15985.8 1
77.0385 56573.7 3
79.0542 392782.9 25
81.0335 29861.1 1
81.07 31497.4 2
91.0543 24631.9 1
92.0256 48025.2 3
94.0413 52053.6 3
95.0492 168112.8 10
105.0336 82031.8 5
105.0448 53091 3
107.0127 273910.8 17
107.0492 339531 22
109.0649 181376.8 11
122.0363 1091670.1 70
123.0441 17985.7 1
125.0597 108776.1 7
135.044 242947.5 15
135.0551 43337.9 2
137.0598 80006.7 5
150.0312 2543343.5 165
165.0547 15391432 999
168.0417 1950291.1 126
182.0574 189930.4 12
//
