ACCESSION: MSBNK-Eawag-EQ345606
RECORD_TITLE: N-Nitrosodipropylamine (NDPA); 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 3456

CH$NAME: N-Nitrosodipropylamine (NDPA)
CH$NAME: N,N-dipropylnitrous amide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₁₄N₂O
CH$EXACT_MASS: 130.11061
CH$SMILES: O=NN(CCC)CCC
CH$IUPAC: InChI=1S/C6H14N2O/c1-3-5-8(7-9)6-4-2/h3-6H2,1-2H3
CH$LINK: CAS 621-64-7
CH$LINK: KEGG C19279
CH$LINK: PUBCHEM CID:12130
CH$LINK: INCHIKEY YLKFDHTUAUWZPQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 11632
CH$LINK: COMPTOX DTXSID6021032

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

MS$FOCUSED_ION: BASE_PEAK 131.118
MS$FOCUSED_ION: PRECURSOR_M/Z 131.1179
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$SPLASH: splash10-0udi-9000000000-7817e43d165c2c3db63a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0182 C3H2N+ 1 52.0182 -0.11
  53.0022 C3HO+ 1 53.0022 0.17
  53.9974 C2NO+ 1 53.9974 -0.74
  54.01 C3H2O+ 1 54.01 -0.48
  67.9893 C3O2+ 1 67.9893 -0.3
  78.0087 C3N3+ 1 78.0087 0.34
  89.0709 C3H9N2O+ 1 89.0709 -0.22
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  52.0182 5968.2 17
  53.0022 336598.9 999
  53.9974 42189.5 125
  54.01 10155.9 30
  67.9893 35344.9 104
  78.0087 9827.8 29
  89.0709 38361.6 113
//