ACCESSION: MSBNK-UFZ-UF412703
RECORD_TITLE: N-Nitrosomorpholine; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4127

CH$NAME: N-Nitrosomorpholine
CH$NAME: 4-Nitrosomorpholine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₄H₈N₂O₂
CH$EXACT_MASS: 116.0586
CH$SMILES: O=NN1CCOCC1
CH$IUPAC: InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2
CH$LINK: CAS 59-89-2
CH$LINK: CHEBI 76326
CH$LINK: KEGG C19283
CH$LINK: PUBCHEM CID:6046
CH$LINK: INCHIKEY ZKXDGKXYMTYWTB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5823
CH$LINK: COMPTOX DTXSID4021056

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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.445 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 119.1071
MS$FOCUSED_ION: PRECURSOR_M/Z 117.0659
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 2.2.1

PK$SPLASH: splash10-000i-9000000000-62ba0825b62978e946aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0496 C3H6N+ 1 56.0495 1.92
  57.0574 C3H7N+ 1 57.0573 2
  73.0399 C2H5N2O+ 1 73.0396 4.12
  86.0604 C4H8NO+ 1 86.06 4.21
  87.0682 C4H9NO+ 1 87.0679 3.83
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  56.0496 2783.6 8
  57.0574 20590.1 60
  73.0399 4797.9 13
  86.0604 105385 307
  87.0682 342408.7 999
//