ACCESSION: MSBNK-Eawag-EQ00429907
RECORD_TITLE: 4-(2-Hydroxyethyl)morpholine; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-00dm-9000000000-8a0459908bc668a2d3cb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0385 C3H5+ 1 41.0386 -0.96
  42.0338 C2H4N+ 1 42.0338 -1.44
  43.0542 C3H7+ 1 43.0542 -1.68
  44.0494 C2H6N+ 1 44.0495 -1.26
  45.0334 C2H5O+ 1 45.0335 -1.56
  56.0494 C3H6N+ 1 56.0495 -0.47
  57.0573 C3H7N+ 1 57.0573 -0.75
  68.0493 C4H6N+ 1 68.0495 -2.41
  70.065 C4H8N+ 1 70.0651 -1.3
  84.0806 C5H10N+ 1 84.0808 -1.8
  88.0755 C4H10NO+ 1 88.0757 -2.39
  114.0911 C6H12NO+ 1 114.0913 -1.68
  132.1016 C6H14NO2+ 1 132.1019 -2.48
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  41.0385 1305484.8 66
  42.0338 8614794 439
  43.0542 638030.1 32
  44.0494 3963757 202
  45.0334 18765120 956
  56.0494 1006537.9 51
  57.0573 762451.6 38
  68.0493 1825654.2 93
  70.065 19589920 999
  84.0806 1713906.5 87
  88.0755 3114100 158
  114.0911 3143023.8 160
  132.1016 1407719 71
//