ACCESSION: MSBNK-Eawag-EQ01107108
RECORD_TITLE: tert-Butylacrylamide; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11071

CH$NAME: tert-Butylacrylamide
CH$NAME: N-Tert-butylacrylamide
CH$NAME: N-tert-butylprop-2-enamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₁₃NO
CH$EXACT_MASS: 127.099714
CH$SMILES: CC(C)(C)NC(=O)C=C
CH$IUPAC: InChI=1S/C7H13NO/c1-5-6(9)8-7(2,3)4/h5H,1H2,2-4H3,(H,8,9)
CH$LINK: CAS 107-58-4
CH$LINK: PUBCHEM CID:7877
CH$LINK: INCHIKEY XFHJDMUEHUHAJW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7589

AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-152
AC$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 3.893 min

MS$FOCUSED_ION: BASE_PEAK 128.1068
MS$FOCUSED_ION: PRECURSOR_M/Z 128.107
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 3.15.1.1

PK$SPLASH: splash10-0a4i-9000000000-780ef0fd8284d5832de6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0386 C3H5+ 1 41.0386 -0.25
  44.0131 CH2NO+ 1 44.0131 0.04
  44.0494 C2H6N+ 1 44.0495 -2.58
  54.0338 C3H4N+ 1 54.0338 -1
  55.0178 C3H3O+ 1 55.0178 -0.29
  57.0699 C4H9+ 1 57.0699 -0.1
  72.0444 C3H6NO+ 1 72.0444 -0.27
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  41.0386 1645801.8 37
  44.0131 2630523.5 60
  44.0494 552770.6 12
  54.0338 2625658 60
  55.0178 43446960 999
  57.0699 3727140.2 85
  72.0444 2138953 49
//