ACCESSION: MSBNK-UFZ-WANA2785213166PH
RECORD_TITLE: 4-Methylmorpholine-N-oxide; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: 4-Methylmorpholine-N-oxide
CH$NAME: 4-Methylmorpholine N-oxide
CH$NAME: 4-methyl-4-oxidomorpholin-4-ium
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₅H₁₁NO₂
CH$EXACT_MASS: 117.078978592
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-130
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.469 min

MS$FOCUSED_ION: BASE_PEAK 139.1234
MS$FOCUSED_ION: PRECURSOR_M/Z 118.0863
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6144552.5
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 3.11.2

PK$SPLASH: splash10-0uxr-0900000000-e997ded86f1d986d7b07
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0652 C4H8N+ 1 70.0651 1.53
  71.0729 C4H9N+ 1 71.073 -1.24
  86.0599 C4H8NO+ 1 86.06 -1.82
  100.0758 C5H10NO+ 1 100.0757 0.67
  101.0835 C5H11NO+ 1 101.0835 0.13
  118.0863 C5H12NO2+ 1 118.0863 0.31
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  70.0652 1377.8 3
  71.0729 61959.1 151
  86.0599 1977.5 4
  100.0758 111768.8 273
  101.0835 408163.4 999
  118.0863 337085.1 825
//