ACCESSION: MSBNK-UFZ-WANA3105237762PH
RECORD_TITLE: Isoxaben; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 332.173607248
CH$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$LINK: CHEMSPIDER 66323
CH$LINK: COMPTOX DTXSID8024159

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.495 min

MS$FOCUSED_ION: BASE_PEAK 333.1818
MS$FOCUSED_ION: PRECURSOR_M/Z 333.1809
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 24204142
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 3.11.2

PK$SPLASH: splash10-0gb9-0900000000-328c93347896e8df05ca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  75.0229 C6H3+ 1 75.0229 -0.79
  77.0385 C6H5+ 1 77.0386 -0.81
  79.0542 C6H7+ 1 79.0542 -0.74
  81.0338 C5H5O+ 1 81.0335 3.93
  81.0697 C6H9+ 1 81.0699 -2.38
  91.0543 C7H7+ 1 91.0542 1.28
  92.0256 C6H4O+ 1 92.0257 -0.48
  94.0413 C6H6O+ 1 94.0413 0.32
  95.0491 C6H7O+ 1 95.0491 -0.41
  105.0335 C7H5O+ 1 105.0335 -0.29
  105.0448 C6H5N2+ 1 105.0447 0.41
  107.0128 C6H3O2+ 1 107.0128 0.08
  107.0491 C7H7O+ 1 107.0491 -0.15
  109.0648 C7H9O+ 1 109.0648 -0.15
  120.0207 C7H4O2+ 1 120.0206 0.96
  121.0283 C7H5O2+ 1 121.0284 -1.06
  122.0362 C7H6O2+ 1 122.0362 -0.12
  123.0395 C2H7N2O4+ 1 123.04 -4.01
  125.0598 C7H9O2+ 1 125.0597 0.43
  135.0441 C8H7O2+ 1 135.0441 0.18
  135.0555 C7H7N2O+ 1 135.0553 1.29
  137.0598 C8H9O2+ 1 137.0597 0.4
  150.0312 C8H6O3+ 1 150.0311 0.35
  165.0546 C9H9O3+ 1 165.0546 -0.01
  168.0416 C8H8O4+ 1 168.0417 -0.58
  182.0573 C9H10O4+ 1 182.0574 -0.34
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  75.0229 6167.5 3
  77.0385 85078.8 46
  79.0542 61059.6 33
  81.0338 1955.4 1
  81.0697 6803.7 3
  91.0543 3347.9 1
  92.0256 22498.5 12
  94.0413 10733.7 5
  95.0491 12464.7 6
  105.0335 22674.2 12
  105.0448 47091.8 25
  107.0128 138417.4 75
  107.0491 70992.5 38
  109.0648 43761.7 23
  120.0207 13051.7 7
  121.0283 2660.5 1
  122.0362 538490.4 293
  123.0395 8970.9 4
  125.0598 7936 4
  135.0441 89973.5 48
  135.0555 13466.5 7
  137.0598 12769.7 6
  150.0312 1188198.9 646
  165.0546 1835389.9 999
  168.0416 95486.4 51
  182.0573 9585 5
//