MassBank Record: UF412703



 N-Nitrosomorpholine; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
PUBLICATION: 
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$LINK: CHEMSPIDER 5823
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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-z000000000-62ba0825b62978e946aa 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 //