ACCESSION: MSBNK-Eawag-EQ344701
RECORD_TITLE: N-Nitrosodimethylamine (NDMA); LC-ESI-QFT; MS2; CE: 15; 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 3447

CH$NAME: N-Nitrosodimethylamine (NDMA)
CH$NAME: N,N-dimethylnitrous amide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂H₆N₂O
CH$EXACT_MASS: 74.04801
CH$SMILES: CN(C)N=O
CH$IUPAC: InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3
CH$LINK: CAS 62-75-9
CH$LINK: KEGG C14704
CH$LINK: PUBCHEM CID:6124
CH$LINK: INCHIKEY UMFJAHHVKNCGLG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5894
CH$LINK: COMPTOX DTXSID7021029

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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 1.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 75.0553
MS$FOCUSED_ION: PRECURSOR_M/Z 75.0553
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$SPLASH: splash10-004i-9000000000-2df59bc19d1d15592467
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0447 C2H5N2+ 1 57.0447 0.27
  58.0526 C2H6N2+ 1 58.0525 0.18
  75.0553 C2H7N2O+ 1 75.0553 -0.52
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  57.0447 207820.8 1
  58.0526 1935363.2 10
  75.0553 183770480 999
//