MassBank Record: MSBNK-Eawag-EQ01142104
ACCESSION: MSBNK-Eawag-EQ01142104
RECORD_TITLE: Ethyl 3-(N-butylacetamido)propanoate; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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-9100000000-1dc6fe5122401b5adddb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 -0.12
57.07 C4H9+ 1 57.0699 1.47
61.0285 C2H5O2+ 1 61.0284 1.34
73.0284 C3H5O2+ 1 73.0284 -0.72
86.0964 C5H12N+ 1 86.0964 -0.66
116.1068 C6H14NO+ 1 116.107 -1.28
128.1069 C7H14NO+ 1 128.107 -1
170.1176 C9H16NO2+ 1 170.1176 0.12
174.1487 C9H20NO2+ 1 174.1489 -0.87
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
55.0178 6133858 6
57.07 7527898.5 8
61.0285 4545740.5 4
73.0284 7488096.5 8
86.0964 921625856 999
116.1068 5140590 5
128.1069 114340880 123
170.1176 16297549 17
174.1487 15329049 16
//