ACCESSION: MSBNK-KWR-KW109102
RECORD_TITLE: N-(1,1-dimethyl-3-oxobutyl)acrylamide; LC-ESI-ITFT; MS2; CE: 35 eV; R=7500; [M+H]+
DATE: 2017.03.12
AUTHORS: Erik Emke, Andrea Brunner, KWR
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017 KWR watercycle research institute
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1091

CH$NAME: N-(1,1-dimethyl-3-oxobutyl)acrylamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₅NO₂
CH$EXACT_MASS: 169.1103
CH$SMILES: CC(=O)CC(C)(C)NC(=O)C=C
CH$IUPAC: InChI=1S/C9H15NO2/c1-5-8(12)10-9(3,4)6-7(2)11/h5H,1,6H2,2-4H3,(H,10,12)
CH$LINK: CAS 2873-97-4
CH$LINK: PUBCHEM CID:17888
CH$LINK: INCHIKEY OMNKZBIFPJNNIO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 16896
CH$LINK: COMPTOX DTXSID1024916

AC$INSTRUMENT: Orbitrap Classic, Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV FT-MS
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.765 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid

MS$FOCUSED_ION: BASE_PEAK 170.1172
MS$FOCUSED_ION: PRECURSOR_M/Z 170.1176
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.0

PK$SPLASH: splash10-0002-9100000000-d91557cafbf21eb9e028
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -0.07
  58.0651 C3H8N+ 1 58.0651 -0.94
  72.0442 C3H6NO+ 1 72.0444 -3.32
  81.0697 C6H9+ 1 81.0699 -2.44
  99.0802 C6H11O+ 1 99.0804 -2.43
  112.0753 C6H10NO+ 1 112.0757 -3.4
  170.1171 C9H16NO2+ 1 170.1176 -2.97
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  55.0178 440452.2 16
  58.0651 3217323.5 118
  72.0442 2814035 103
  81.0697 116163.8 4
  99.0802 27066634 999
  112.0753 2155115.8 79
  170.1171 1670606.5 61
//