ACCESSION: MSBNK-Eawag_Additional_Specs-ET404301
RECORD_TITLE: VAL_p_450.2132_19.2; LC-ESI-QFT; MS2; CE: 15%; 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 4043

CH$NAME: VAL_p_450.2132_19.2
CH$NAME: Valsartan -H2 +O
CH$NAME: N-((2`-(1H-tetrazol-5-yl)-[1,1`-biphenyl]-4-yl)methyl)-N-pentanoylvaline -H2 +O
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C₂₄H₂₇N₅O₄
CH$EXACT_MASS: 449.2063
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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 19.104 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 221.1747
MS$FOCUSED_ION: PRECURSOR_M/Z 450.2136
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1947931
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$SPLASH: splash10-0a5i-0079500000-1589363266cf36ef7df8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  99.0442 C5H7O2+ 1 99.0441 1.35
  178.0785 C14H10+ 1 178.0777 4.59
  192.0809 C14H10N+ 1 192.0808 0.85
  198.1134 C10H16NO3+ 1 198.1125 4.64
  207.0915 C14H11N2+ 1 207.0917 -0.85
  216.123 C10H18NO4+ 1 216.123 -0.15
  235.0977 C14H11N4+ 1 235.0978 -0.39
  253.1089 C14H13N4O+ 2 253.1084 1.99
  267.1239 C15H15N4O+ 1 267.124 -0.51
  293.1279 C18H17N2O2+ 2 293.1285 -1.77
  305.1285 C19H17N2O2+ 2 305.1285 0.11
  306.1713 C18H20N5+ 3 306.1713 -0.05
  323.1394 C19H19N2O3+ 1 323.139 1.14
  352.1768 C19H22N5O2+ 2 352.1768 0.05
  376.2021 C23H26N3O2+ 1 376.202 0.38
  404.2065 C23H26N5O2+ 1 404.2081 -4.03
  422.2071 C24H28N3O4+ 1 422.2074 -0.8
  432.2031 C24H26N5O3+ 1 432.203 0.2
  450.2131 C24H28N5O4+ 1 450.2136 -1.1
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  99.0442 11579.3 13
  178.0785 3966.6 4
  192.0809 8510.8 10
  198.1134 11865.2 13
  207.0915 88614.8 104
  216.123 23428.2 27
  235.0977 847749.2 999
  253.1089 3327 3
  267.1239 25953.1 30
  293.1279 7061.4 8
  305.1285 549815.8 647
  306.1713 242725.6 286
  323.1394 5978.1 7
  352.1768 249724.3 294
  376.2021 86023.9 101
  404.2065 37636.7 44
  422.2071 48653.7 57
  432.2031 499242.6 588
  450.2131 131856.2 155
  450.2787 5273.3 6
//