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MassBank Record: ET400101

ASP_p_416.1486_12.8; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+

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

ACCESSION: ET400101
RECORD_TITLE: ASP_p_416.1486_12.8; 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 standard compound
COMMENT: UCHEM_ID 4001

CH$NAME: ASP_p_416.1486_12.8
CH$NAME: 1-ethyl-2-((5-(ethylsulfonyl)-2-methoxy-4-nitrobenzamido)methyl)pyrrolidine 1-oxide
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C17H25N3O7S
CH$EXACT_MASS: 415.1413
CH$SMILES: [O-][N+]1(CCCC1CNC(C2=C(OC)C=C([N+]([O-])=O)C(S(=O)(CC)=O)=C2)=O)CC
CH$IUPAC: InChI=1S/C17H25N3O7S/c1-4-20(24)8-6-7-12(20)11-18-17(21)13-9-16(28(25,26)5-2)14(19(22)23)10-15(13)27-3/h9-10,12H,4-8,11H2,1-3H3,(H,18,21)
CH$LINK: INCHIKEY KJELOTPSGOPMRQ-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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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 12.977 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 114.0914
MS$FOCUSED_ION: PRECURSOR_M/Z 416.1486
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8758272
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$SPLASH: splash10-014i-0000900000-0b81385448bec70cbfee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.0808 C5H10N+ 1 84.0808 -0.09
  98.0967 C6H12N+ 2 98.0964 2.94
  128.1067 C7H14NO+ 1 128.107 -2.47
  272.0234 C10H10NO6S+ 1 272.0223 3.76
  416.1486 C17H26N3O7S+ 1 416.1486 -0.11
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  84.0808 17005.7 1
  98.0967 36971.5 2
  128.1067 66391.1 4
  272.0234 35217.1 2
  416.1486 15836842 999
//

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