ACCESSION: MSBNK-Eawag-EQ344902
RECORD_TITLE: N-Nitrosomethylethylamine (NMEA); LC-ESI-QFT; MS2; CE: 30; 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 3449

CH$NAME: N-Nitrosomethylethylamine (NMEA)
CH$NAME: N-ethyl-N-methylnitrous amide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₃H₈N₂O
CH$EXACT_MASS: 88.06366
CH$SMILES: CCN(C)N=O
CH$IUPAC: InChI=1S/C3H8N2O/c1-3-5(2)4-6/h3H2,1-2H3
CH$LINK: CAS 10595-95-6
CH$LINK: KEGG C19281
CH$LINK: PUBCHEM CID:25418
CH$LINK: INCHIKEY RTDCJKARQCRONF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 23730
CH$LINK: COMPTOX DTXSID6021036

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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 2.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 101.071
MS$FOCUSED_ION: PRECURSOR_M/Z 89.0709
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$SPLASH: splash10-03dr-9000000000-d0728fa37677bf5153db
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0396 CH5N2O+ 1 61.0396 0.01
  72.0444 C3H6NO+ 1 72.0444 0.14
  89.0709 C3H9N2O+ 1 89.0709 -0.22
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  61.0396 13840867 999
  72.0444 1325673.9 95
  89.0709 8187585 590
//