ACCESSION: MSBNK-Eawag-EQ335603
RECORD_TITLE: N-Nitrosopiperazine (NPAZ); 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 3356

CH$NAME: N-Nitrosopiperazine (NPAZ)
CH$NAME: 1-nitrosopiperazine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₄H₉N₃O
CH$EXACT_MASS: 115.07456
CH$SMILES: O=NN1CCNCC1
CH$IUPAC: InChI=1S/C4H9N3O/c8-6-7-3-1-5-2-4-7/h5H,1-4H2
CH$LINK: CAS 5632-47-3
CH$LINK: PUBCHEM CID:21845
CH$LINK: INCHIKEY CVTIZMOISGMZRJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 20531
CH$LINK: COMPTOX DTXSID9021059

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 0.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 85.0761
MS$FOCUSED_ION: PRECURSOR_M/Z 116.0818
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$SPLASH: splash10-000i-9000000000-e843286deb3a3d429fb5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.44
  57.0447 C2H5N2+ 1 57.0447 0.27
  57.0573 C3H7N+ 1 57.0573 0.34
  58.0651 C3H8N+ 1 58.0651 0.25
  60.0444 C2H6NO+ 1 60.0444 0.5
  68.0494 C4H6N+ 1 68.0495 -0.67
  70.0651 C4H8N+ 1 70.0651 0.2
  84.0444 C4H6NO+ 1 84.0444 -0.36
  85.076 C4H9N2+ 1 85.076 0.3
  86.0838 C4H10N2+ 1 86.0838 0
  88.0757 C4H10NO+ 1 88.0757 0.11
  116.0819 C4H10N3O+ 1 116.0818 0.19
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  56.0495 128898.7 164
  57.0447 16256.8 20
  57.0573 26448.3 33
  58.0651 36064.1 46
  60.0444 1502.2 1
  68.0494 1291.7 1
  70.0651 15437.8 19
  84.0444 1786.1 2
  85.076 781002.8 999
  86.0838 255385.4 326
  88.0757 13494.7 17
  116.0819 49246.5 62
//