ACCESSION: MSBNK-Eawag-EQ00429905
RECORD_TITLE: 4-(2-Hydroxyethyl)morpholine; LC-ESI-QFT; MS2; CE: 75%; 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 4299
CH$NAME: 4-(2-Hydroxyethyl)morpholine
CH$NAME: 2-Morpholinoethanol
CH$NAME: 2-morpholin-4-ylethanol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H13NO2
CH$EXACT_MASS: 131.0946287
CH$SMILES: C1COCCN1CCO
CH$IUPAC: InChI=1S/C6H13NO2/c8-4-1-7-2-5-9-6-3-7/h8H,1-6H2
CH$LINK: CAS 622-40-2
CH$LINK: CHEBI 67144
CH$LINK: PUBCHEM CID:61163
CH$LINK: INCHIKEY KKFDCBRMNNSAAW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 55110
AC$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 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-156
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 0.785 min
MS$FOCUSED_ION: BASE_PEAK 132.1015
MS$FOCUSED_ION: PRECURSOR_M/Z 132.1019
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$SPLASH: splash10-01x0-6900000000-7e712ed9bb02198c1f26
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  42.0338 C2H4N+ 1 42.0338 -0.9
  44.0494 C2H6N+ 1 44.0495 -2.13
  45.0334 C2H5O+ 1 45.0335 -1.47
  70.065 C4H8N+ 1 70.0651 -1.3
  84.0807 C5H10N+ 1 84.0808 -1.34
  86.0963 C5H12N+ 1 86.0964 -0.99
  88.0756 C4H10NO+ 1 88.0757 -1.27
  114.0911 C6H12NO+ 1 114.0913 -1.68
  132.1017 C6H14NO2+ 1 132.1019 -1.78
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  42.0338 4763529 85
  44.0494 1765257.2 31
  45.0334 8952217 159
  70.065 33196708 592
  84.0807 6316994 112
  86.0963 2077573.2 37
  88.0756 11343809 202
  114.0911 36621020 653
  132.1017 55983884 999
//
