ACCESSION: MSBNK-LCSB-LU119205
RECORD_TITLE: Ethyl 3-(N-butylacetamido)propionate; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1192
COMMENT: DATASET 20200303_ENTACT_RP_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8129
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8127
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Ethyl 3-(N-butylacetamido)propionate
CH$NAME: Ethyl butylacetylaminopropionate
CH$NAME: ethyl 3-[acetyl(butyl)amino]propanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₂₁NO₃
CH$EXACT_MASS: 215.1521
CH$SMILES: CCCCN(CCC(=O)OCC)C(C)=O
CH$IUPAC: InChI=1S/C11H21NO3/c1-4-6-8-12(10(3)13)9-7-11(14)15-5-2/h4-9H2,1-3H3
CH$LINK: CAS 5334-18-9
CH$LINK: CHEBI 81991
CH$LINK: KEGG C18830
CH$LINK: PUBCHEM CID:104150
CH$LINK: INCHIKEY VZRKEAFHFMSHCD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 94028

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.648 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 216.1594
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12935734.8125
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$SPLASH: splash10-000i-9000000000-68bcf45fa53076feefd8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0024 C3HO+ 1 53.0022 3.06
  55.0179 C3H3O+ 1 55.0178 0.74
  57.0699 C4H9+ 1 57.0699 0.33
  60.0444 C2H6NO+ 1 60.0444 0.07
  61.0284 C2H5O2+ 1 61.0284 0.69
  72.0444 C3H6NO+ 1 72.0444 -0.46
  73.0284 C3H5O2+ 1 73.0284 -0.25
  74.0963 C4H12N+ 1 74.0964 -1.13
  86.0964 C5H12N+ 1 86.0964 0.15
  116.1071 C6H14NO+ 1 116.107 0.54
  128.107 C7H14NO+ 1 128.107 0.44
  142.1229 C8H16NO+ 1 142.1226 2.16
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  53.0024 2332.1 1
  55.0179 36909.3 28
  57.0699 127013.7 98
  60.0444 14742.9 11
  61.0284 10511.6 8
  72.0444 16698.8 12
  73.0284 33849.6 26
  74.0963 4482.8 3
  86.0964 1290867.6 999
  116.1071 16644.5 12
  128.107 36517.9 28
  142.1229 2702.7 2
//