ACCESSION: MSBNK-LCSB-LU134552
RECORD_TITLE: Isoxaben; LC-ESI-QFT; MS2; CE: 30; 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 4419
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4415
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 4874632.318359
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$SPLASH: splash10-001i-1639000000-4d782a95872d1568114a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0146 C3HN2- 1 65.0145 1.56
  65.9986 C3NO- 1 65.9985 0.7
  72.9932 C2HO3- 1 72.9931 0.52
  93.0346 C6H5O- 1 93.0346 0.32
  102.0351 C7H4N- 1 102.0349 2.18
  105.0346 C7H5O- 1 105.0346 -0.13
  107.0502 C7H7O- 1 107.0502 -0.53
  108.0217 C6H4O2- 1 108.0217 -0.07
  118.0301 C7H4NO- 1 118.0298 2.11
  121.0295 C7H5O2- 1 121.0295 -0.08
  123.0453 C7H7O2- 1 123.0452 1.34
  132.0455 C8H6NO- 1 132.0455 0.13
  133.0296 C8H5O2- 1 133.0295 1
  134.0373 C8H6O2- 1 134.0373 -0.47
  135.0452 C8H7O2- 1 135.0452 0.58
  137.0608 C8H9O2- 1 137.0608 0.17
  148.0404 C8H6NO2- 1 148.0404 0.27
  151.0403 C8H7O3- 1 151.0401 1.67
  160.0404 C9H6NO2- 1 160.0404 0.09
  161.0244 C9H5O3- 1 161.0244 -0.33
  162.0323 C9H6O3- 1 162.0322 0.54
  162.0561 C9H8NO2- 1 162.0561 0.41
  164.0357 C8H6NO3- 2 164.0353 2.45
  164.0717 C9H10NO2- 1 164.0717 -0.12
  166.1115 C9H14N2O- 1 166.1112 1.81
  176.035 C9H6NO3- 1 176.0353 -1.87
  181.0509 C9H9O4- 2 181.0506 1.25
  188.0353 C10H6NO3- 2 188.0353 -0.25
  190.0149 C9H4NO4- 2 190.0146 1.6
  205.038 C10H7NO4- 2 205.0381 -0.25
  206.0458 C10H8NO4- 2 206.0459 -0.53
  220.0616 C11H10NO4- 2 220.0615 0.23
  331.1664 C18H23N2O4- 1 331.1663 0.35
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  65.0146 2998.2 2
  65.9986 8182.7 7
  72.9932 145511.7 137
  93.0346 43618.8 41
  102.0351 12092.8 11
  105.0346 5931.8 5
  107.0502 14392 13
  108.0217 4148.1 3
  118.0301 13662.7 12
  121.0295 34838.6 32
  123.0453 4554 4
  132.0455 70401.5 66
  133.0296 10705.2 10
  134.0373 8374.3 7
  135.0452 35301 33
  137.0608 329668.2 311
  148.0404 66363.4 62
  151.0403 5110.5 4
  160.0404 3746 3
  161.0244 8026 7
  162.0323 33739.4 31
  162.0561 69310.5 65
  164.0357 3135.7 2
  164.0717 16757.8 15
  166.1115 4244.4 4
  176.035 4577.2 4
  181.0509 12273.7 11
  188.0353 9356 8
  190.0149 10093.5 9
  205.038 26219.6 24
  206.0458 9393.6 8
  220.0616 347787.4 328
  331.1664 1058315.9 999
//