ACCESSION: MSBNK-CASMI_2016-SM868901
RECORD_TITLE: N-Nitrosomorpholine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8689

CH$NAME: N-Nitrosomorpholine
CH$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 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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.751 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 134.0711
MS$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 2.3.1

PK$SPLASH: splash10-014r-9800000000-cabf283327b89adb5a56
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0496 C3H6N+ 1 56.0495 2.98
  57.0575 C3H7N+ 1 57.0573 2.73
  59.0493 C3H7O+ 1 59.0491 2.18
  71.0491 C4H7O+ 1 71.0491 0.02
  72.0444 C3H6NO+ 1 72.0444 0.46
  73.0397 C2H5N2O+ 1 73.0396 0.26
  86.06 C4H8NO+ 1 86.06 -0.23
  87.0678 C4H9NO+ 1 87.0679 -0.35
  117.0658 C4H9N2O2+ 1 117.0659 -0.42
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  56.0496 742559.1 18
  57.0575 1736838.1 43
  59.0493 14001968 347
  71.0491 43422 1
  72.0444 187976.9 4
  73.0397 3346471.5 82
  86.06 9610584 238
  87.0678 15228319 377
  117.0658 40289716 999
//