MassBank MassBank Search Contents Download

MassBank Record: MSBNK-Eawag_Additional_Specs-ET408401

VAL_n_200.1289_18.1; LC-ESI-QFT; MS2; CE: 80%; R=17500; [M-H]-

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

ACCESSION: MSBNK-Eawag_Additional_Specs-ET408401
RECORD_TITLE: VAL_n_200.1289_18.1; LC-ESI-QFT; MS2; CE: 80%; 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 4084

CH$NAME: VAL_n_200.1289_18.1
CH$NAME: 3-Methyl-2-pentanamidobutanoic acid
CH$NAME: pentanoylvaline
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C10H19NO3
CH$EXACT_MASS: 201.1365
CH$SMILES: CC(C(C(O)=O)NC(CCCC)=O)C
CH$IUPAC: InChI=1S/C10H19NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h7,9H,4-6H2,1-3H3,(H,11,12)(H,13,14)
CH$LINK: PUBCHEM CID:3797167
CH$LINK: INCHIKEY KYADTFSCDZLZBP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3024621

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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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 17.030 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 200.1292
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1508132
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$SPLASH: splash10-05n0-9500000000-f588ffd5da84e01103eb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0343 C3H5O- NA 57.0346 -5.19
  58.0297 C2H4NO- 1 58.0298 -1.51
  139.1128 C9H15O- 1 139.1128 -0.28
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  57.0343 2824.2 405
  58.0297 2286.5 328
  68.4811 5588.7 803
  139.1128 6949.8 999
//

system version 2.2.5
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo