ACCESSION: MSBNK-Eawag_Additional_Specs-ET408501
RECORD_TITLE: VAL_n_234.1133_17.8; LC-ESI-QFT; MS2; CE: 65%; 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 4085

CH$NAME: VAL_n_234.1133_17.8
CH$NAME: 4-(pentanamidomethyl)benzoic acid
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C₁₃H₁₇NO₃
CH$EXACT_MASS: 235.1208
CH$SMILES: CCCCC(=O)NCc1ccc(C(=O)O)cc1
CH$IUPAC: InChI=1S/C13H17NO3/c1-2-3-4-12(15)14-9-10-5-7-11(8-6-10)13(16)17/h5-8H,2-4,9H2,1H3,(H,14,15)(H,16,17)
CH$LINK: PUBCHEM CID:20118202
CH$LINK: INCHIKEY YSXQLLAIXRBUKP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 16821101

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$MASS_SPECTROMETRY: COLLISION_ENERGY 65 % (nominal)
AC$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 17.553 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 91.0037
MS$FOCUSED_ION: PRECURSOR_M/Z 234.1136
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 217381.953125
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$SPLASH: splash10-0udi-0900000000-4880719ac99d44564e66
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  100.0768 C5H10NO- 1 100.0768 0.56
  190.124 C12H16NO- 1 190.1237 1.37
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  100.0768 195402.8 999
  190.124 5929.9 30
//