ACCESSION: MSBNK-LCSB-LU134505
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 9024
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9022
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.390 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 23366285.5
MS$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$SPLASH: splash10-014i-0900000000-60e2ba77eb0fd0cc8f52
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 0.15
53.0023 C3HO+ 1 53.0022 1.28
53.0386 C4H5+ 1 53.0386 -0.17
55.0178 C3H3O+ 1 55.0178 -0.78
57.07 C4H9+ 1 57.0699 2.53
63.0229 C5H3+ 1 63.0229 -0.25
65.0385 C5H5+ 1 65.0386 -1.04
66.0464 C5H6+ 1 66.0464 -0.59
67.0541 C5H7+ 1 67.0542 -1.18
75.0229 C6H3+ 1 75.0229 -0.92
77.0385 C6H5+ 1 77.0386 -1.02
78.0465 C6H6+ 1 78.0464 1.6
79.0542 C6H7+ 1 79.0542 -0.77
81.0334 C5H5O+ 1 81.0335 -0.8
81.0698 C6H9+ 1 81.0699 -1.28
82.0413 C5H6O+ 1 82.0413 -0.27
91.0541 C7H7+ 1 91.0542 -1.17
92.0256 C6H4O+ 1 92.0257 -0.71
93.0334 C6H5O+ 1 93.0335 -0.51
94.0413 C6H6O+ 1 94.0413 -0.33
95.0491 C6H7O+ 1 95.0491 -0.61
105.0335 C7H5O+ 1 105.0335 -0.31
105.0447 C6H5N2+ 1 105.0447 -0.41
107.0127 C6H3O2+ 1 107.0128 -0.64
107.049 C7H7O+ 1 107.0491 -0.86
109.0647 C7H9O+ 1 109.0648 -0.41
120.0205 C7H4O2+ 1 120.0206 -0.76
121.0285 C7H5O2+ 1 121.0284 0.98
122.0361 C7H6O2+ 1 122.0362 -0.75
123.0439 C7H7O2+ 1 123.0441 -1.33
125.0232 C6H5O3+ 1 125.0233 -0.95
125.0596 C7H9O2+ 1 125.0597 -0.83
133.0285 C8H5O2+ 1 133.0284 0.54
135.0439 C8H7O2+ 1 135.0441 -0.78
135.0549 C7H7N2O+ 1 135.0553 -2.61
137.0596 C8H9O2+ 1 137.0597 -0.51
138.0309 C7H6O3+ 1 138.0311 -1.86
139.0388 C7H7O3+ 1 139.039 -0.95
150.0311 C8H6O3+ 1 150.0311 -0.57
151.0387 C8H7O3+ 1 151.039 -1.56
165.0545 C9H9O3+ 1 165.0546 -0.43
168.0416 C8H8O4+ 1 168.0417 -0.87
182.0573 C9H10O4+ 1 182.0574 -0.52
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
51.0229 9785.5 1
53.0023 12635.6 2
53.0386 162653.9 28
55.0178 22142.1 3
57.07 6668.8 1
63.0229 9769.7 1
65.0385 31407.7 5
66.0464 23603.1 4
67.0541 13982.4 2
75.0229 63741.2 11
77.0385 156559.7 27
78.0465 6988.4 1
79.0542 547095.9 95
81.0334 49890.6 8
81.0698 47567.8 8
82.0413 14248.2 2
91.0541 36046.9 6
92.0256 210764.5 36
93.0334 7464.7 1
94.0413 97284 17
95.0491 490692.6 86
105.0335 149749.6 26
105.0447 188475.2 33
107.0127 1796778.5 315
107.049 299676.7 52
109.0647 219588.5 38
120.0205 87045.3 15
121.0285 51897.4 9
122.0361 3929541.8 689
123.0439 25833.1 4
125.0232 65480.5 11
125.0596 156134.6 27
133.0285 11625 2
135.0439 405683 71
135.0549 62790.3 11
137.0596 71500.1 12
138.0309 16244.1 2
139.0388 47349.2 8
150.0311 3192069 559
151.0387 9680.9 1
165.0545 5696914 999
168.0416 3076810.2 539
182.0573 279396.2 48
//
