ACCESSION: MSBNK-LCSB-LU119203
RECORD_TITLE: Ethyl 3-(N-butylacetamido)propionate; LC-ESI-QFT; MS2; CE: 45; 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 8182
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8180
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 14067839.34375
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$SPLASH: splash10-000i-9400000000-f867a6b6d8045aaab8cf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 0.26
  57.0699 C4H9+ 1 57.0699 0.94
  60.0444 C2H6NO+ 1 60.0444 0.13
  61.0284 C2H5O2+ 1 61.0284 0.06
  73.0283 C3H5O2+ 1 73.0284 -0.77
  86.0964 C5H12N+ 1 86.0964 0.15
  89.0597 C4H9O2+ 1 89.0597 -0.15
  101.0597 C5H9O2+ 1 101.0597 0.38
  116.1071 C6H14NO+ 1 116.107 0.67
  128.107 C7H14NO+ 1 128.107 0.2
  142.1228 C8H16NO+ 1 142.1226 1.3
  146.1174 C7H16NO2+ 1 146.1176 -1.31
  170.1176 C9H16NO2+ 1 170.1176 0.39
  174.149 C9H20NO2+ 1 174.1489 0.62
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  55.0179 6282.2 2
  57.0699 6617.8 2
  60.0444 3162.2 1
  61.0284 6360 2
  73.0283 7241.4 2
  86.0964 2427732 999
  89.0597 13410.3 5
  101.0597 3506.8 1
  116.1071 22927.8 9
  128.107 835156.2 343
  142.1228 10324.5 4
  146.1174 3640.8 1
  170.1176 219571.6 90
  174.149 107927.1 44
//