ACCESSION: MSBNK-Eawag-EQ346005
RECORD_TITLE: N-Nitrosodibutylamine (NDBA); LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-0a4i-9000000000-af743bac6b2d50f09491
PK$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 -0.19
  54.0101 C3H2O+ 1 54.01 0.81
  55.0542 C4H7+ 1 55.0542 0.24
  57.0699 C4H9+ 1 57.0699 -0.12
  61.0396 CH5N2O+ 1 61.0396 -0.48
  67.9893 C3O2+ 1 67.9893 -0.01
  70.0651 C4H8N+ 1 70.0651 -0.22
  72.0808 C4H10N+ 1 72.0808 0.2
  73.0648 C4H9O+ 1 73.0648 0.12
  78.0087 C3N3+ 1 78.0087 0.21
  103.0866 C4H11N2O+ 1 103.0866 -0.19
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  52.0182 43764.8 1
  53.0022 2264612.2 95
  53.9974 323419.3 13
  54.0101 135505.1 5
  55.0542 470058.4 19
  57.0699 23790812 999
  61.0396 26422 1
  67.9893 350626.2 14
  70.0651 42713.7 1
  72.0808 30067.4 1
  73.0648 31959.9 1
  78.0087 94716.6 3
  103.0866 447102 18
//