ACCESSION: MSBNK-Athens_Univ-AU248406
RECORD_TITLE: 4-Methylmorpholine-N-oxide; LC-ESI-QTOF; MS2; CE: Ramp 15.1-22.6 eV; R=35000; [M+H]+
DATE: 2019.04.08
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2484

CH$NAME: 4-Methylmorpholine-N-oxide
CH$NAME: Morpholine, 4-methyl-, 4-oxide
CH$NAME: 4-methyl-4-oxidomorpholin-4-ium
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₅H₁₁NO₂
CH$EXACT_MASS: 117.0789786
CH$SMILES: C[N+]1([O-])CCOCC1
CH$IUPAC: InChI=1S/C5H11NO2/c1-6(7)2-4-8-5-3-6/h2-5H2,1H3
CH$LINK: CAS 7529-22-8
CH$LINK: CHEBI 52093
CH$LINK: PUBCHEM CID:82029
CH$LINK: INCHIKEY LFTLOKWAGJYHHR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 74032
CH$LINK: COMPTOX DTXSID3029287

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 15.1-22.6 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.280 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 235.1653
MS$FOCUSED_ION: PRECURSOR_M/Z 118.0863
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-014i-1900000000-5d855a1422260a9527b1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0728 C4H9N+ 1 71.073 -2.81
  101.0836 C5H11NO+ 1 101.0835 0.99
  118.0869 C5H12NO2+ 1 118.0863 5.73
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  71.0728 540 220
  101.0836 448 183
  118.0869 2444 999
//