ACCESSION: MSBNK-Eawag_Additional_Specs-ET408601
RECORD_TITLE: VAL_n_334.1657_20.4; LC-ESI-QFT; MS2; CE: 25%; 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 4086

CH$NAME: VAL_n_334.1657_20.4
CH$NAME: Valsartan -C6H4N4 +O2
CH$NAME: N-(4-methylbenzyl)-N-pentanoylvaline -H2 +O2
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C₁₈H₂₅NO₅
CH$EXACT_MASS: 335.1733
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 % (nominal)
AC$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 20.243 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 300.2545
MS$FOCUSED_ION: PRECURSOR_M/Z 334.166
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1443865.375
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$SPLASH: splash10-000y-0092000000-cf53e9320ec5d2dde775
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.0092 C3H2NO2- 1 84.0091 0.98
  98.0249 C4H4NO2- 1 98.0248 1.22
  124.004 C5H2NO3- 1 124.004 0.19
  168.0791 C9H12O3- 1 168.0792 -0.67
  190.0999 C12H14O2- 1 190.0999 0
  193.1596 C13H21O- 1 193.1598 -1.03
  207.1391 C13H19O2- 1 207.1391 0.07
  209.1543 C13H21O2- 1 209.1547 -1.79
  233.1057 C13H15NO3- 1 233.1057 -0.02
  234.1497 C14H20NO2- 1 234.15 -1.29
  247.1703 C16H23O2- 1 247.1704 -0.14
  248.1654 C15H22NO2- 1 248.1656 -0.99
  262.182 C16H24NO2- 1 262.1813 2.87
  265.0955 C13H15NO5- 1 265.0956 -0.12
  272.1655 C17H22NO2- 1 272.1656 -0.39
  273.1498 C17H21O3- 1 273.1496 0.8
  277.0955 C14H15NO5- 1 277.0956 -0.33
  290.1762 C17H24NO3- 1 290.1762 0.13
  291.1601 C17H23O4- 1 291.1602 -0.12
  316.1547 C18H22NO4- 1 316.1554 -2.42
  317.1398 C18H21O5- 1 317.1394 1.02
  334.1661 C18H24NO5- 1 334.166 0.25
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  84.0092 89015.7 80
  98.0249 24836.8 22
  124.004 59938.1 54
  168.0791 4621.7 4
  190.0999 30553.6 27
  193.1596 25965.7 23
  207.1391 23559.6 21
  209.1543 4941.8 4
  233.1057 40156.3 36
  234.1497 14909.9 13
  247.1703 893700.4 806
  248.1654 3188.6 2
  262.182 15405.3 13
  265.0955 3002.1 2
  272.1655 5857.6 5
  273.1498 85932.1 77
  277.0955 57942.4 52
  290.1762 1106811.8 999
  291.1601 6842.8 6
  316.1547 6919.2 6
  317.1398 3798.2 3
  334.1661 586233.5 529
//