ACCESSION: MSBNK-Eawag-EQ01142105
RECORD_TITLE: Ethyl 3-(N-butylacetamido)propanoate; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+
DATE: 2023.08.10
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11421

CH$NAME: Ethyl 3-(N-butylacetamido)propanoate
CH$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$SMILES: CCCCN(CCC(=O)OCC)C(=O)C
CH$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$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-241
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.563 min

MS$FOCUSED_ION: BASE_PEAK 216.1592
MS$FOCUSED_ION: PRECURSOR_M/Z 216.1594
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-000i-9000000000-a14f97b78541a2b61e6a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.018 C3H3O+ 1 55.0178 2.03
  57.0698 C4H9+ 1 57.0699 -1.07
  60.0444 C2H6NO+ 1 60.0444 0.17
  61.0284 C2H5O2+ 1 61.0284 -0.22
  72.0443 C3H6NO+ 1 72.0444 -0.65
  73.0282 C3H5O2+ 1 73.0284 -2.6
  86.0964 C5H12N+ 1 86.0964 0.05
  116.1072 C6H14NO+ 1 116.107 1.42
  128.1068 C7H14NO+ 1 128.107 -1.35
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  55.018 12481083 20
  57.0698 31172030 50
  60.0444 5509006 8
  61.0284 5951156.5 9
  72.0443 4569981.5 7
  73.0282 11211419 18
  86.0964 618656960 999
  116.1072 8068643.5 13
  128.1068 21536528 34
//