ACCESSION: MSBNK-Eawag-EQ346004
RECORD_TITLE: N-Nitrosodibutylamine (NDBA); LC-ESI-QFT; MS2; CE: 60; 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 3460

CH$NAME: N-Nitrosodibutylamine (NDBA)
CH$NAME: N,N-dibutylnitrous amide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₈N₂O
CH$EXACT_MASS: 158.14191
CH$SMILES: O=NN(CCCC)CCCC
CH$IUPAC: InChI=1S/C8H18N2O/c1-3-5-7-10(9-11)8-6-4-2/h3-8H2,1-2H3
CH$LINK: CAS 924-16-3
CH$LINK: KEGG C19277
CH$LINK: PUBCHEM CID:13542
CH$LINK: INCHIKEY YGJHZCLPZAZIHH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 12954
CH$LINK: COMPTOX DTXSID2021026

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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 9.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 159.1492
MS$FOCUSED_ION: PRECURSOR_M/Z 159.1492
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$SPLASH: splash10-0a4i-9000000000-9f8c0f93d1a44e6a4a12
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.17
  53.9975 C2NO+ 1 53.9974 0.18
  54.01 C3H2O+ 1 54.01 0.44
  55.0542 C4H7+ 1 55.0542 0.06
  57.0699 C4H9+ 1 57.0699 -0.12
  67.9893 C3O2+ 1 67.9893 -0.01
  70.0652 C4H8N+ 1 70.0651 0.49
  72.0808 C4H10N+ 1 72.0808 0.48
  73.0648 C4H9O+ 1 73.0648 -0.02
  103.0866 C4H11N2O+ 1 103.0866 0.1
  159.1491 C8H19N2O+ 1 159.1492 -0.31
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  53.0022 2262960.2 53
  53.9975 261601.9 6
  54.01 109738.2 2
  55.0542 376823.4 8
  57.0699 42550364 999
  67.9893 286951.6 6
  70.0652 45081.4 1
  72.0808 44809.9 1
  73.0648 88100.4 2
  103.0866 3327090.2 78
  159.1491 259982.7 6
//