ACCESSION: MSBNK-UFZ-WANA3105213166PH
RECORD_TITLE: Isoxaben; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-014i-0900000000-8dbea21a414345f22948
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0385 C6H5+ 1 77.0386 -0.71
  79.0542 C6H7+ 1 79.0542 -0.36
  81.0697 C6H9+ 1 81.0699 -1.82
  92.026 C6H4O+ 1 92.0257 3.25
  94.0414 C6H6O+ 1 94.0413 1.22
  95.0493 C6H7O+ 1 95.0491 1.84
  105.0335 C7H5O+ 1 105.0335 0.44
  105.0447 C6H5N2+ 1 105.0447 -0.1
  107.0128 C6H3O2+ 1 107.0128 0.72
  107.0492 C7H7O+ 1 107.0491 0.14
  109.0648 C7H9O+ 1 109.0648 -0.08
  122.0362 C7H6O2+ 1 122.0362 0
  123.0398 C2H7N2O4+ 1 123.04 -1.59
  125.0597 C7H9O2+ 1 125.0597 -0.43
  135.0441 C8H7O2+ 1 135.0441 0.18
  135.0553 C7H7N2O+ 1 135.0553 0.27
  137.0599 C8H9O2+ 1 137.0597 1.18
  150.0312 C8H6O3+ 1 150.0311 0.45
  165.0546 C9H9O3+ 1 165.0546 0.08
  168.0415 C8H8O4+ 1 168.0417 -1.12
  182.0575 C9H10O4+ 1 182.0574 0.66
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  77.0385 63370.5 12
  79.0542 65501.1 12
  81.0697 7336.5 1
  92.026 6791.5 1
  94.0414 9153 1
  95.0493 8983.8 1
  105.0335 21725.6 4
  105.0447 31111.3 6
  107.0128 50327.3 9
  107.0492 103769.8 20
  109.0648 56451.7 11
  122.0362 351572.1 68
  123.0398 6861.5 1
  125.0597 9011.1 1
  135.0441 89749.3 17
  135.0553 21441 4
  137.0599 21662.7 4
  150.0312 1445899.9 282
  165.0546 5119523 999
  168.0415 106512.8 20
  182.0575 14582.6 2
//