ACCESSION: MSBNK-LCSB-LU134554
RECORD_TITLE: Isoxaben; LC-ESI-QFT; MS2; CE: 60; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
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 4412
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4407
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.361 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 4697858.558594
MS$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$SPLASH: splash10-00si-2900000000-745db46f81c84786400f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0146 C3HN2- 1 65.0145 1.09
65.9985 C3NO- 1 65.9985 0.01
72.9931 C2HO3- 1 72.9931 0.1
81.0095 C3HN2O- 1 81.0094 0.39
91.019 C6H3O- 1 91.0189 0.17
93.0346 C6H5O- 1 93.0346 -0.17
95.014 C5H3O2- 1 95.0139 1.69
102.035 C7H4N- 1 102.0349 0.38
107.0502 C7H7O- 1 107.0502 -0.67
108.0218 C6H4O2- 1 108.0217 1.28
108.0819 C7H10N- 1 108.0819 0.65
117.0224 C7H3NO- 1 117.022 3.53
117.0345 C8H5O- 1 117.0346 -0.73
118.0298 C7H4NO- 1 118.0298 0.1
120.009 C6H2NO2- 1 120.0091 -0.66
121.0295 C7H5O2- 1 121.0295 -0.02
123.0452 C7H7O2- 1 123.0452 0.53
132.0215 C8H4O2- 1 132.0217 -0.99
132.0454 C8H6NO- 1 132.0455 -0.34
133.017 C7H3NO2- 1 133.0169 0.79
133.0295 C8H5O2- 1 133.0295 -0.04
134.0248 C7H4NO2- 1 134.0248 0.46
134.0373 C8H6O2- 1 134.0373 -0.58
135.0088 C7H3O3- 1 135.0088 0.19
135.0452 C8H7O2- 1 135.0452 0.01
136.0402 C7H6NO2- 1 136.0404 -1.29
137.0609 C8H9O2- 1 137.0608 0.39
146.0247 C8H4NO2- 1 146.0248 -0.39
148.0404 C8H6NO2- 1 148.0404 -0.04
161.0244 C9H5O3- 1 161.0244 0.14
162.0197 C8H4NO3- 1 162.0197 0.18
162.0318 C9H6O3- 1 162.0322 -2.66
164.0352 C8H6NO3- 1 164.0353 -0.62
166.1108 C9H14N2O- 2 166.1112 -1.95
173.012 C9H3NO3- 2 173.0118 0.78
176.035 C9H6NO3- 1 176.0353 -1.61
190.0144 C9H4NO4- 1 190.0146 -0.97
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
65.0146 4972.1 85
65.9985 51404.9 884
72.9931 23164.9 398
81.0095 2345.8 40
91.019 2294.5 39
93.0346 24605.4 423
95.014 3225.8 55
102.035 7968.3 137
107.0502 5676.2 97
108.0218 11195.6 192
108.0819 6795 116
117.0224 2179.3 37
117.0345 1691 29
118.0298 15637.3 269
120.009 9370.3 161
121.0295 58046.4 999
123.0452 4238.5 72
132.0215 2951.2 50
132.0454 28702.5 493
133.017 17201.5 296
133.0295 40202.6 691
134.0248 8363.6 143
134.0373 9288 159
135.0088 6097 104
135.0452 2359.1 40
136.0402 4643.2 79
137.0609 4459.2 76
146.0247 7780.2 133
148.0404 25833.6 444
161.0244 32688.6 562
162.0197 5612.4 96
162.0318 2880.6 49
164.0352 3756.5 64
166.1108 4159.8 71
173.012 6311.3 108
176.035 3008.7 51
190.0144 2374.3 40
//
