ACCESSION: MSBNK-Eawag_Additional_Specs-ET400201
RECORD_TITLE: ATE_p_283.1666_21.2; 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 Tentative structure (3)
COMMENT: UCHEM_ID 4002

CH$NAME: ATE_p_283.1666_21.2
CH$NAME: Hydroxy-atenolol
CH$NAME: Hydroxylation of 2-(4-(2-hydroxy-3-(isopropylamino)propoxy)phenyl)acetamide
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C₁₄H₂₂N₂O₄
CH$EXACT_MASS: 282.1580
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 21.082 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 65.0597
MS$FOCUSED_ION: PRECURSOR_M/Z 283.1652
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1479714
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$SPLASH: splash10-0zfs-9760000000-705f3c8adcc526c91aab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.32
  67.0542 C5H7+ 1 67.0542 -0.1
  69.0335 C4H5O+ 1 69.0335 0.05
  69.0699 C5H9+ 1 69.0699 0.92
  79.0544 C6H7+ 1 79.0542 2.11
  81.0334 C5H5O+ 1 81.0335 -0.54
  93.0699 C7H9+ 1 93.0699 -0.15
  105.0698 C8H9+ 1 105.0699 -0.67
  109.065 C7H9O+ 1 109.0648 1.93
  119.0857 C9H11+ 1 119.0855 1.14
  121.1015 C9H13+ 1 121.1012 2.47
  123.1166 C9H15+ 1 123.1168 -1.52
  131.0858 C10H11+ 1 131.0855 1.8
  135.1169 C10H15+ 1 135.1168 0.61
  139.0756 C8H11O2+ 1 139.0754 1.47
  145.0647 C10H9O+ 1 145.0648 -0.8
  145.1008 C11H13+ 1 145.1012 -2.55
  147.1171 C11H15+ 1 147.1168 1.77
  159.0804 C11H11O+ 1 159.0804 -0.05
  160.0881 C11H12O+ 1 160.0883 -0.8
  163.1116 C11H15O+ 1 163.1117 -1.1
  173.0962 C12H13O+ 1 173.0961 0.75
  201.1274 C14H17O+ 1 201.1274 0.13
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  55.0542 14213.3 81
  67.0542 7917.8 45
  69.0335 5338.8 30
  69.0699 13207.3 75
  79.0544 9564.1 54
  81.0334 2183 12
  93.0699 12955.2 74
  98.9842 174216.9 996
  105.0698 3301.5 18
  109.065 4544 25
  116.9949 3439.2 19
  119.0857 7294.1 41
  121.1015 10500.8 60
  123.1166 4707.9 26
  131.0858 5091.4 29
  135.1169 5356.8 30
  139.0756 3047.8 17
  145.0647 8042.1 46
  145.1008 6055.4 34
  147.1171 4765.1 27
  159.0804 99381 568
  159.1169 2742.8 15
  160.0881 7840.8 44
  163.1116 5163.4 29
  173.0962 17461.5 99
  201.1274 174630 999
//