ACCESSION: MSBNK-Eawag-EQ00429902
RECORD_TITLE: 4-(2-Hydroxyethyl)morpholine; LC-ESI-QFT; MS2; CE: 30%; 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 30 % (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$SPLASH: splash10-001i-0900000000-d8316582ee96cdc9571e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  114.0912 C6H12NO+ 1 114.0913 -1.21
  132.1016 C6H14NO2+ 1 132.1019 -2.25
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  114.0912 4893846 20
  132.1016 235039296 999
//
