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MassBank Record: ET402501

IRB_p_329.1858_19.4; LC-ESI-QFT; MS2; CE: 25%; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: ET402501
RECORD_TITLE: IRB_p_329.1858_19.4; 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 standard compound
COMMENT: UCHEM_ID 4025

CH$NAME: IRB_p_329.1858_19.4
CH$NAME: 4-((2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl)benzoic acid
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C19H24N2O3
CH$EXACT_MASS: 328.1787
CH$SMILES: CCCCC1=NC2(C(N1CC3=CC=C(C=C3)C(O)=O)=O)CCCC2
CH$IUPAC: InChI=1S/C19H24N2O3/c1-2-3-6-16-20-19(11-4-5-12-19)18(24)21(16)13-14-7-9-15(10-8-14)17(22)23/h7-10H,2-6,11-13H2,1H3,(H,22,23)
CH$LINK: INCHIKEY ZDVGWHJBNGTLKF-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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 % (nominal)
AC$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 19.234 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 329.186
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 312300.9375
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$SPLASH: splash10-004i-3009000000-117de7d32142d7e08c66
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  329.1864 C19H25N2O3+ 1 329.186 1.24
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  98.9842 212039.7 394
  116.9949 3534.6 6
  131.0106 3183.3 5
  174.9923 52277.7 97
  294.1791 3085 5
  329.1864 537253.1 999
//

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