ACCESSION: MSBNK-LCSB-LU134556
RECORD_TITLE: Isoxaben; LC-ESI-QFT; MS2; CE: 90; 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 4387
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4384
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 4867991.168945
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$SPLASH: splash10-06e9-5900000000-101191ee0db7ffdf186b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0146 C3HN2- 1 65.0145 1.68
  65.9986 C3NO- 1 65.9985 0.58
  66.035 C4H4N- 1 66.0349 1.49
  72.9931 C2HO3- 1 72.9931 0.42
  91.019 C6H3O- 1 91.0189 0.5
  93.0347 C6H5O- 1 93.0346 1.06
  95.0139 C5H3O2- 1 95.0139 0
  105.0221 C6H3NO- 1 105.022 1.28
  108.0217 C6H4O2- 1 108.0217 0.15
  108.0821 C7H10N- 1 108.0819 1.71
  117.0225 C7H3NO- 1 117.022 4.51
  117.0346 C8H5O- 1 117.0346 0.11
  118.0301 C7H4NO- 1 118.0298 2.36
  120.0092 C6H2NO2- 1 120.0091 0.67
  121.0295 C7H5O2- 1 121.0295 0.23
  133.017 C7H3NO2- 1 133.0169 0.79
  133.0295 C8H5O2- 1 133.0295 -0.15
  134.0249 C7H4NO2- 1 134.0248 1.15
  148.0406 C8H6NO2- 1 148.0404 1.61
  161.0245 C9H5O3- 1 161.0244 0.43
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  65.0146 2944.6 60
  65.9986 48664.9 999
  66.035 6262.1 128
  72.9931 3124.7 64
  91.019 4957.1 101
  93.0347 7437.5 152
  95.0139 9559.7 196
  105.0221 6580.6 135
  108.0217 22703.8 466
  108.0821 2422 49
  117.0225 2351.5 48
  117.0346 4170 85
  118.0301 4598.1 94
  120.0092 4575.9 93
  121.0295 38492.2 790
  133.017 24189.9 496
  133.0295 18168.7 372
  134.0249 5081.2 104
  148.0406 5858.8 120
  161.0245 5834.9 119
//