ACCESSION: MSBNK-UFZ-WANA278525AF82PH
RECORD_TITLE: 4-Methylmorpholine-N-oxide; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0udi-2900000000-5ab24f52c0b66df2fd48
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -1.62
  58.0412 C3H6O+ 1 58.0413 -1.45
  58.0651 C3H8N+ 1 58.0651 -0.63
  70.0653 C4H8N+ 1 70.0651 2.84
  71.0731 C4H9N+ 1 71.073 2.2
  86.0603 C4H8NO+ 1 86.06 3.5
  100.0761 C5H10NO+ 1 100.0757 4.03
  101.0839 C5H11NO+ 1 101.0835 3.46
  118.0867 C5H12NO2+ 1 118.0863 3.74
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  56.0494 3204.1 9
  58.0412 1772.7 5
  58.0651 3845.3 11
  70.0653 3817.3 11
  71.0731 113298.5 346
  86.0603 3563.5 10
  100.0761 121859.5 372
  101.0839 326420.3 999
  118.0867 99287.4 303
//