ACCESSION: MSBNK-Eawag_Additional_Specs-ET402401
RECORD_TITLE: IRB_p_253.1545_14.2; LC-ESI-QFT; MS2; CE: 55%; 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 4024

CH$NAME: IRB_p_253.1545_14.2
CH$NAME: 2-(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)acetic acid
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C₁₃H₂₀N₂O₃
CH$EXACT_MASS: 252.1474
CH$SMILES: CCCCC1=NC2(C(N1CC(O)=O)=O)CCCC2
CH$IUPAC: InChI=1S/C13H20N2O3/c1-2-3-6-10-14-13(7-4-5-8-13)12(18)15(10)9-11(16)17/h2-9H2,1H3,(H,16,17)
CH$LINK: INCHIKEY XPHXJBUYWMIPJK-UHFFFAOYSA-N

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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 % (nominal)
AC$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 14.100 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 253.1547
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3515166.5
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$SPLASH: splash10-01qc-9810000000-fd646baa61d7555854ef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.93
  56.0495 C3H6N+ 1 56.0495 0.52
  57.0699 C4H9+ 1 57.0699 -0.09
  58.0287 C2H4NO+ 1 58.0287 -0.05
  67.0542 C5H7+ 1 67.0542 -0.66
  81.0698 C6H9+ 1 81.0699 -0.63
  82.0287 C4H4NO+ 1 82.0287 -0.01
  83.0491 C5H7O+ 1 83.0491 -0.59
  84.0808 C5H10N+ 1 84.0808 -0.18
  85.0648 C5H9O+ 1 85.0648 -0.44
  95.0493 C6H7O+ 1 95.0491 1.51
  95.0855 C7H11+ 1 95.0855 -0.26
  96.0808 C6H10N+ 1 96.0808 -0.18
  114.0914 C6H12NO+ 1 114.0913 0.23
  132.1024 C6H14NO2+ 1 132.1019 3.99
  142.0863 C7H12NO2+ 1 142.0863 0.43
  164.1074 C10H14NO+ 1 164.107 2.19
  176.1072 C11H14NO+ 1 176.107 1.08
  253.1547 C13H21N2O3+ 1 253.1547 0.03
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  55.0542 4303.4 4
  56.0495 9286.1 9
  57.0699 81318.4 82
  58.0287 7695.5 7
  67.0542 26504 26
  81.0698 7855.4 7
  82.0287 3110.9 3
  83.0491 6009.4 6
  84.0808 988782 999
  85.0648 186574.4 188
  95.0493 7280.3 7
  95.0855 4796.1 4
  96.0808 11201.7 11
  98.9842 30750.3 31
  114.0914 643160.3 649
  132.1024 4081.5 4
  142.0863 687605.5 694
  164.1074 2814.4 2
  176.1072 6535.9 6
  253.1547 168324 170
//