ACCESSION: MSBNK-Eawag-EQ345005
RECORD_TITLE: N-Nitrosopyrrolidine (NPYR); LC-ESI-QFT; MS2; CE: 75; 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 3450

CH$NAME: N-Nitrosopyrrolidine (NPYR)
CH$NAME: 1-nitrosopyrrolidine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₄H₈N₂O
CH$EXACT_MASS: 100.06366
CH$SMILES: C1CCN(C1)N=O
CH$IUPAC: InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2
CH$LINK: CAS 930-55-2
CH$LINK: KEGG C19285
CH$LINK: PUBCHEM CID:13591
CH$LINK: INCHIKEY WNYADZVDBIBLJJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13002
CH$LINK: COMPTOX DTXSID8021062

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 2.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 101.071
MS$FOCUSED_ION: PRECURSOR_M/Z 101.0709
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$SPLASH: splash10-0zfr-7900000000-0a674ea8d4b2d3f65b02
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 -0.02
  53.0386 C4H5+ 1 53.0386 -0.12
  55.0542 C4H7+ 1 55.0542 -0.3
  56.062 C4H8+ 1 56.0621 -0.74
  58.0413 C3H6O+ 1 58.0413 -0.8
  59.024 CH3N2O+ 1 59.024 -0.15
  67.9893 C3O2+ 1 67.9893 0.14
  70.0651 C4H8N+ 1 70.0651 -0.37
  71.0729 C4H9N+ 1 71.073 -0.43
  73.0647 C4H9O+ 1 73.0648 -0.98
  101.0709 C4H9N2O+ 1 101.0709 -0.39
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  53.0022 361299.6 5
  53.0386 1250079.2 20
  55.0542 44467644 715
  56.062 1151467 18
  58.0413 98278 1
  59.024 3099865.2 49
  67.9893 65550.6 1
  70.0651 229059 3
  71.0729 68420.6 1
  73.0647 92711.7 1
  101.0709 62084476 999
//