ACCESSION: MSBNK-Eawag-EQ345303
RECORD_TITLE: N-Nitrosopiperidine (NPIP); LC-ESI-QFT; MS2; CE: 45; 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 3453

CH$NAME: N-Nitrosopiperidine (NPIP)
CH$NAME: 1-nitrosopiperidine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₅H₁₀N₂O
CH$EXACT_MASS: 114.07931
CH$SMILES: O=NN1CCCCC1
CH$IUPAC: InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2
CH$LINK: CAS 100-75-4
CH$LINK: KEGG C19284
CH$LINK: PUBCHEM CID:7526
CH$LINK: INCHIKEY UWSDONTXWQOZFN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7245
CH$LINK: COMPTOX DTXSID8021060

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 4.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 115.0866
MS$FOCUSED_ION: PRECURSOR_M/Z 115.0866
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$SPLASH: splash10-014i-3900000000-ee80233c8ba558859f91
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 -0.02
  55.0542 C4H7+ 1 55.0542 -0.12
  59.0239 CH3N2O+ 1 59.024 -0.66
  67.0542 C5H7+ 1 67.0542 -0.4
  69.0699 C5H9+ 1 69.0699 -0.39
  70.0651 C4H8N+ 1 70.0651 -0.65
  84.0808 C5H10N+ 1 84.0808 -0.19
  115.0865 C5H11N2O+ 1 115.0866 -0.52
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  53.0022 3484629 3
  55.0542 887534.5 1
  59.0239 1547281.2 1
  67.0542 5318711 6
  69.0699 306041280 347
  70.0651 7715714.5 8
  84.0808 1745377 1
  115.0865 880273024 999
//