ACCESSION: MSBNK-UFZ-WANA310525AF82PH
RECORD_TITLE: Isoxaben; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0v4i-0900000000-df43f866ac3082e74022
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  75.0229 C6H3+ 1 75.0229 0.23
  77.0385 C6H5+ 1 77.0386 -0.61
  79.0542 C6H7+ 1 79.0542 -0.65
  81.0335 C5H5O+ 1 81.0335 -0.49
  81.0698 C6H9+ 1 81.0699 -1.07
  91.0542 C7H7+ 1 91.0542 -0.4
  92.0257 C6H4O+ 1 92.0257 0.18
  94.0413 C6H6O+ 1 94.0413 -0.65
  95.0492 C6H7O+ 1 95.0491 0.23
  105.0336 C7H5O+ 1 105.0335 0.73
  105.0448 C6H5N2+ 1 105.0447 0.56
  107.0128 C6H3O2+ 1 107.0128 0.29
  107.0492 C7H7O+ 1 107.0491 0.14
  109.0648 C7H9O+ 1 109.0648 -0.01
  120.0206 C7H4O2+ 1 120.0206 0.13
  121.0285 C7H5O2+ 1 121.0284 1.14
  122.0362 C7H6O2+ 1 122.0362 0
  123.0395 C2H7N2O4+ 1 123.04 -4.26
  125.0596 C7H9O2+ 1 125.0597 -0.79
  135.0441 C8H7O2+ 1 135.0441 0.18
  135.0552 C7H7N2O+ 1 135.0553 -0.29
  137.0597 C8H9O2+ 1 137.0597 -0.16
  150.0312 C8H6O3+ 1 150.0311 0.45
  165.0546 C9H9O3+ 1 165.0546 0.08
  168.0417 C8H8O4+ 1 168.0417 -0.12
  182.0575 C9H10O4+ 1 182.0574 0.66
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  75.0229 7592.9 14
  77.0385 57946.6 109
  79.0542 29198.3 55
  81.0335 1704.2 3
  81.0698 2555.6 4
  91.0542 1538.8 2
  92.0257 22864.3 43
  94.0413 6151.5 11
  95.0492 8900.8 16
  105.0336 12063.1 22
  105.0448 42213.1 79
  107.0128 195285.2 368
  107.0492 25164.4 47
  109.0648 18423 34
  120.0206 11942.6 22
  121.0285 4307.5 8
  122.0362 432682.4 817
  123.0395 6267.7 11
  125.0596 3581.3 6
  135.0441 40473.2 76
  135.0552 7272.5 13
  137.0597 4010.9 7
  150.0312 529027.5 999
  165.0546 408081.4 770
  168.0417 44937.5 84
  182.0575 4844.8 9
//