ACCESSION: MSBNK-Eawag-EQ01142101
RECORD_TITLE: Ethyl 3-(N-butylacetamido)propanoate; LC-ESI-QFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-00xr-0950000000-0b5d6bccb901fb4b910c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  86.0967 C5H12N+ 1 86.0964 3.59
  128.107 C7H14NO+ 1 128.107 0.08
  170.1175 C9H16NO2+ 1 170.1176 -0.24
  174.1485 C9H20NO2+ 1 174.1489 -1.83
  216.1594 C11H22NO3+ 1 216.1594 0.02
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  86.0967 6611449 7
  128.107 36247688 41
  170.1175 878966336 999
  174.1485 27341526 31
  216.1594 599620288 681
//