ACCESSION: MSBNK-Eawag_Additional_Specs-ET404001
RECORD_TITLE: TRA_p_266.1749_12.8; LC-ESI-QFT; MS2; CE: 50%; 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 Tentative structure (3)
COMMENT: UCHEM_ID 4040

CH$NAME: TRA_p_266.1749_12.8
CH$NAME: Hydroxy-desmethyltramadol
CH$NAME: Hydroxylation of 1-(3-methoxyphenyl)-2-((methylamino)methyl)cyclohexan-1-ol
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C₁₅H₂₃NO₃
CH$EXACT_MASS: 265.1678
CH$SMILES: N/A
CH$IUPAC: N/A

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 12.870 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 114.0914
MS$FOCUSED_ION: PRECURSOR_M/Z 266.1751
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4961979
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$SPLASH: splash10-05fr-4900000000-48dda214c7daf977c69b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 1.71
  55.0543 C4H7+ 1 55.0542 2.12
  56.0496 C3H6N+ 1 56.0495 1.34
  58.0651 C3H8N+ 1 58.0651 0.33
  62.06 C2H8NO+ 1 62.06 0.1
  65.0386 C5H5+ 1 65.0386 1.1
  67.0543 C5H7+ 1 67.0542 1.39
  68.0494 C4H6N+ 1 68.0495 -1.12
  69.0699 C5H9+ 1 69.0699 0.78
  70.0652 C4H8N+ 1 70.0651 0.52
  71.049 C4H7O+ 1 71.0491 -2.41
  72.0808 C4H10N+ 1 72.0808 0.01
  74.06 C3H8NO+ 1 74.06 -0.62
  79.0541 C6H7+ 1 79.0542 -2.04
  81.0698 C6H9+ 1 81.0699 -0.73
  82.0651 C5H8N+ 1 82.0651 -0.2
  83.0856 C6H11+ 1 83.0855 0.96
  84.0808 C5H10N+ 1 84.0808 0.18
  91.0543 C7H7+ 1 91.0542 1.01
  93.0699 C7H9+ 1 93.0699 0.25
  94.0652 C6H8N+ 1 94.0651 0.87
  95.0494 C6H7O+ 1 95.0491 2.47
  95.0731 C6H9N+ 1 95.073 1.29
  97.0885 C6H11N+ 1 97.0886 -0.68
  107.0492 C7H7O+ 1 107.0491 0.21
  108.0803 C7H10N+ 1 108.0808 -4.33
  110.0964 C7H12N+ 1 110.0964 -0.09
  111.044 C6H7O2+ 1 111.0441 -0.83
  119.0492 C8H7O+ 1 119.0491 0.41
  121.0284 C7H5O2+ 1 121.0284 0.22
  123.044 C7H7O2+ 1 123.0441 -0.72
  126.1274 C8H16N+ 1 126.1277 -2.75
  128.1437 C8H18N+ 1 128.1434 2.82
  131.0489 C9H7O+ 1 131.0491 -1.81
  131.0851 C10H11+ 1 131.0855 -3.04
  133.0647 C9H9O+ 1 133.0648 -0.81
  137.0596 C8H9O2+ 1 137.0597 -0.83
  145.0649 C10H9O+ 1 145.0648 0.91
  146.0728 C10H10O+ 1 146.0726 0.92
  147.0808 C10H11O+ 1 147.0804 2.39
  149.06 C9H9O2+ 1 149.0597 1.65
  158.0727 C11H10O+ 1 158.0726 0.61
  159.0803 C11H11O+ 1 159.0804 -1.2
  177.0914 C11H13O2+ 1 177.091 2.07
  187.1118 C13H15O+ 1 187.1117 0.43
  205.1225 C13H17O2+ 1 205.1223 0.81
  248.1646 C15H22NO2+ 1 248.1645 0.53
  266.1751 C15H24NO3+ 1 266.1751 0.09
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  55.0179 7248.7 4
  55.0543 12146.1 7
  56.0496 5009.2 3
  58.0651 1197045.5 782
  62.06 30695.2 20
  65.0386 11119.4 7
  67.0543 30594.3 20
  68.0494 12677.8 8
  69.0699 9118 5
  70.0652 6914.1 4
  71.049 6249.8 4
  72.0808 18292 11
  74.06 43390.9 28
  79.0541 16991.1 11
  81.0698 25430.3 16
  82.0651 30915 20
  83.0856 8590.6 5
  84.0808 17075 11
  91.0543 14258 9
  93.0699 43589.9 28
  94.0652 5481.5 3
  95.0494 29935.4 19
  95.0731 15197.9 9
  97.0885 6599.3 4
  107.0492 247324.3 161
  108.0803 23928 15
  110.0964 338893.3 221
  111.044 43570.8 28
  119.0492 5960.2 3
  121.0284 1527383.6 999
  121.0645 44792.6 29
  123.044 22595.1 14
  126.1274 6266.1 4
  128.1437 6775.8 4
  131.0489 24763 16
  131.0851 9720.7 6
  133.0647 57553.1 37
  137.0596 9845.8 6
  145.0649 289759.4 189
  146.0728 6580.2 4
  147.0808 24219.8 15
  149.06 8655.2 5
  158.0727 7465.1 4
  159.0803 62439 40
  177.0914 26331.3 17
  187.1118 215896.4 141
  205.1225 6575.2 4
  248.1646 203403.5 133
  266.1751 35743.5 23
//