ACCESSION: MSBNK-LCSB-LU090703
RECORD_TITLE: N,N-Dimethyl-4-nitrosoaniline; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 907
COMMENT: DATASET 20200303_ENTACT_RP_MIX500
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 2328
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2327
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: N,N-Dimethyl-4-nitrosoaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₀N₂O
CH$EXACT_MASS: 150.0793
CH$SMILES: CN(C)C1=CC=C(C=C1)N=O
CH$IUPAC: InChI=1S/C8H10N2O/c1-10(2)8-5-3-7(9-11)4-6-8/h3-6H,1-2H3
CH$LINK: CAS 138-89-6
CH$LINK: CHEBI 59990
CH$LINK: KEGG C19680
CH$LINK: PUBCHEM CID:8749
CH$LINK: INCHIKEY CMEWLCATCRTSGF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8419

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.494 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 151.0866
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6567560.96875
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 2.99.2

PK$SPLASH: splash10-0udi-0900000000-01e6900409723caad62d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0493 C4H6N+ 1 68.0495 -2.47
  81.0573 C5H7N+ 1 81.0573 -0.34
  82.0651 C5H8N+ 1 82.0651 0.11
  93.0447 C5H5N2+ 1 93.0447 -0.36
  94.0652 C6H8N+ 1 94.0651 1.02
  95.0856 C7H11+ 1 95.0855 0.53
  96.0808 C6H10N+ 1 96.0808 0.41
  106.0651 C7H8N+ 1 106.0651 -0.07
  107.0729 C7H9N+ 1 107.073 -0.53
  119.0604 C7H7N2+ 1 119.0604 0.53
  120.0808 C8H10N+ 1 120.0808 0.22
  121.0886 C8H11N+ 1 121.0886 0.31
  124.0758 C7H10NO+ 1 124.0757 1.15
  133.0761 C8H9N2+ 1 133.076 0.51
  134.0838 C8H10N2+ 1 134.0838 -0.15
  136.0759 C8H10NO+ 1 136.0757 1.29
  139.0869 C7H11N2O+ 1 139.0866 2.33
  151.0866 C8H11N2O+ 1 151.0866 0.04
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  68.0493 17716.3 3
  81.0573 5826.6 1
  82.0651 10022.8 2
  93.0447 26484.7 5
  94.0652 10807 2
  95.0856 4804.6 1
  96.0808 7434 1
  106.0651 6804.4 1
  107.0729 11486.6 2
  119.0604 43366.7 9
  120.0808 158335.9 33
  121.0886 238004.3 50
  124.0758 11161.8 2
  133.0761 314326.8 66
  134.0838 1787947.5 379
  136.0759 18346.9 3
  139.0869 5237.3 1
  151.0866 4712198 999
//