ACCESSION: MSBNK-Eawag-EQ00429906
RECORD_TITLE: 4-(2-Hydroxyethyl)morpholine; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-0230-9400000000-949e33ef5db71c2f36f5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  42.0338 C2H4N+ 1 42.0338 -1.62
  44.0494 C2H6N+ 1 44.0495 -1.95
  45.0334 C2H5O+ 1 45.0335 -1.56
  58.065 C3H8N+ 1 58.0651 -2.65
  68.0494 C4H6N+ 1 68.0495 -1.4
  70.065 C4H8N+ 1 70.0651 -1.3
  84.0807 C5H10N+ 1 84.0808 -1.16
  86.0964 C5H12N+ 1 86.0964 -0.64
  88.0756 C4H10NO+ 1 88.0757 -1.27
  114.0912 C6H12NO+ 1 114.0913 -1.55
  132.1017 C6H14NO2+ 1 132.1019 -1.67
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  42.0338 7975354.5 205
  44.0494 3153608.5 81
  45.0334 15456185 397
  58.065 1019370.7 26
  68.0494 1823940.4 46
  70.065 38836448 999
  84.0807 6682424 171
  86.0964 1924798 49
  88.0756 10207313 262
  114.0912 23393778 601
  132.1017 20620368 530
//
