ACCESSION: MSBNK-Eawag_Additional_Specs-ET404101
RECORD_TITLE: TRA_p_280.1905_14.4; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+
DATE: 2020.12.17
AUTHORS: B. Clerc, R. Gulde, B. Lauper [com], C. McArdell, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2020
PUBLICATION: Gulde et al. 2020, Formation of transformation products during ozonation of secondary wastewater effluent and their fate in post-treatment: From laboratory- to full-scale, Water Research
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 4041

CH$NAME: TRA_p_280.1905_14.4
CH$NAME: 1-[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]-N,N-dimethylmethanamine oxide
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C₁₆H₂₅NO₃
CH$EXACT_MASS: 279.1834
CH$SMILES: COC1=CC(C2(CCCCC2C[N+](C)([O-])C)O)=CC=C1
CH$IUPAC: InChI=1S/C16H25NO3/c1-17(2,19)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)20-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3
CH$LINK: PUBCHEM CID:22016064
CH$LINK: INCHIKEY HBXKSXMNNGHBEA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10751867

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME C18 Atlantis T3 5 um, 3x150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 260/40 at 0 min, 260/40 at 5 min, 15/285 at 20 min, 15/285 at 29 min, 260/40 at 29.5 min, 260/40 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.368 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 149.1173
MS$FOCUSED_ION: PRECURSOR_M/Z 280.1907
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 58068860
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$SPLASH: splash10-052r-5920000000-9d80677e6ce2682d5d31
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 0.32
  58.0651 C3H8N+ 1 58.0651 0.27
  62.06 C2H8NO+ 1 62.06 -0.88
  67.0542 C5H7+ 1 67.0542 -0.32
  69.0698 C5H9+ 1 69.0699 -0.43
  70.0654 C4H8N+ 1 70.0651 3.25
  72.0808 C4H10N+ 1 72.0808 0.11
  74.0599 C3H8NO+ 1 74.06 -1.24
  77.0386 C6H5+ 1 77.0386 -0.1
  79.0543 C6H7+ 1 79.0542 0.76
  81.0699 C6H9+ 1 81.0699 0.87
  82.0651 C5H8N+ 1 82.0651 -0.2
  83.0855 C6H11+ 1 83.0855 -0.41
  84.0808 C5H10N+ 1 84.0808 -0.28
  93.0697 C7H9+ 1 93.0699 -1.47
  95.073 C6H9N+ 1 95.073 0.49
  107.0492 C7H7O+ 1 107.0491 0.57
  108.0808 C7H10N+ 1 108.0808 0.19
  109.0648 C7H9O+ 1 109.0648 0.14
  110.0964 C7H12N+ 1 110.0964 0.19
  121.0648 C8H9O+ 1 121.0648 0.02
  125.0597 C7H9O2+ 1 125.0597 0.31
  135.0441 C8H7O2+ 1 135.0441 0
  137.0598 C8H9O2+ 1 137.0597 0.84
  144.057 C10H8O+ 1 144.057 0.26
  145.0648 C10H9O+ 1 145.0648 -0.14
  147.0805 C10H11O+ 1 147.0804 0.63
  159.0805 C11H11O+ 1 159.0804 0.34
  173.0963 C12H13O+ 1 173.0961 1.21
  191.1072 C12H15O2+ 1 191.1067 2.76
  199.1117 C14H15O+ 1 199.1117 -0.29
  201.1273 C14H17O+ 1 201.1274 -0.26
  219.1377 C14H19O2+ 1 219.138 -1.18
  262.1803 C16H24NO2+ 1 262.1802 0.37
  280.1906 C16H26NO3+ 1 280.1907 -0.58
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  55.0542 89637.6 6
  58.0651 12802617 869
  62.06 258775.3 17
  67.0542 159845.3 10
  69.0698 66471 4
  70.0654 72295.7 4
  72.0808 69155.3 4
  74.0599 494929.3 33
  77.0386 59893.4 4
  79.0543 132551.3 9
  81.0699 178269.5 12
  82.0651 254771.4 17
  83.0855 179053.8 12
  84.0808 199822.4 13
  93.0697 317314.1 21
  95.073 122621.4 8
  107.0492 198432.9 13
  108.0808 215849.3 14
  109.0648 327462.2 22
  110.0964 4006588.5 272
  121.0648 2032418.2 138
  125.0597 614050.5 41
  135.0441 14711975 999
  137.0598 176936.8 12
  144.057 63678.8 4
  145.0648 170948.2 11
  147.0805 417530.2 28
  159.0805 1593821.8 108
  173.0963 462857.4 31
  191.1072 288390.6 19
  199.1117 103056.3 6
  201.1273 2721498.8 184
  219.1377 63818.9 4
  262.1803 2673747.2 181
  280.1906 232119.9 15
//