ACCESSION: MSBNK-Eawag-EQ345406
RECORD_TITLE: N-Nitrosomorpholine (NMOR); LC-ESI-QFT; MS2; CE: 90; R=70000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3454

CH$NAME: N-Nitrosomorpholine (NMOR)
CH$NAME: 4-nitrosomorpholine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₄H₈N₂O₂
CH$EXACT_MASS: 116.05858
CH$SMILES: O=NN1CCOCC1
CH$IUPAC: InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2
CH$LINK: CAS 1219805-76-1
CH$LINK: KEGG C19283
CH$LINK: PUBCHEM CID:6046
CH$LINK: INCHIKEY ZKXDGKXYMTYWTB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5823
CH$LINK: COMPTOX DTXSID4021056

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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 70000
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 1.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 117.0658
MS$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 1.9.6

PK$SPLASH: splash10-052r-9100000000-980dd13fc69cf0f2bef3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0417 C3H5N+ 1 55.0417 0.17
  56.0369 C2H4N2+ 1 56.0369 0.36
  56.0495 C3H6N+ 1 56.0495 0.44
  57.0573 C3H7N+ 1 57.0573 0.34
  58.0288 C2H4NO+ 1 58.0287 0.34
  58.0651 C3H8N+ 1 58.0651 0.07
  72.0444 C3H6NO+ 1 72.0444 0.69
  73.0397 C2H5N2O+ 1 73.0396 0.42
  86.06 C4H8NO+ 1 86.06 0
  87.0679 C4H9NO+ 1 87.0679 0.51
  117.0659 C4H9N2O2+ 1 117.0659 0.22
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  55.0417 185311.5 10
  56.0369 883467.1 50
  56.0495 5520634 313
  57.0573 9283711 526
  58.0288 565347.9 32
  58.0651 241175.2 13
  72.0444 183452.7 10
  73.0397 5956808.5 337
  86.06 17614804 999
  87.0679 6870038 389
  117.0659 7158942.5 406
//