ACCESSION: MSBNK-LCSB-LU090705
RECORD_TITLE: N,N-Dimethyl-4-nitrosoaniline; LC-ESI-QFT; MS2; CE: 75; 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 2326
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2324
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 6540617.40625
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$SPLASH: splash10-001i-1900000000-dc8b5ca4f44f7a8591d4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0387 C4H5+ 1 53.0386 2.38
  54.0339 C3H4N+ 1 54.0338 1.51
  55.0417 C3H5N+ 1 55.0417 0.21
  65.0385 C5H5+ 1 65.0386 -0.77
  66.0338 C4H4N+ 1 66.0338 -1.06
  66.0463 C5H6+ 1 66.0464 -0.87
  67.0541 C5H7+ 1 67.0542 -1.3
  68.0494 C4H6N+ 1 68.0495 -0.9
  78.0338 C5H4N+ 1 78.0338 -0.38
  78.0463 C6H6+ 1 78.0464 -1.1
  79.0542 C6H7+ 1 79.0542 0.04
  80.0495 C5H6N+ 1 80.0495 0.74
  81.0572 C5H7N+ 1 81.0573 -0.9
  81.0699 C6H9+ 1 81.0699 -0.18
  82.0651 C5H8N+ 1 82.0651 -0.35
  91.0416 C6H5N+ 1 91.0417 -0.63
  92.0494 C6H6N+ 1 92.0495 -0.34
  93.0447 C5H5N2+ 1 93.0447 0.13
  93.0572 C6H7N+ 1 93.0573 -1.29
  94.0651 C6H8N+ 1 94.0651 -0.04
  95.0489 C6H7O+ 1 95.0491 -2.19
  96.0811 C6H10N+ 1 96.0808 2.88
  104.0496 C7H6N+ 1 104.0495 1.24
  105.0448 C6H5N2+ 1 105.0447 1.15
  105.0574 C7H7N+ 1 105.0573 0.76
  106.0524 C6H6N2+ 1 106.0525 -1.41
  106.0652 C7H8N+ 1 106.0651 0.36
  107.0603 C6H7N2+ 1 107.0604 -0.5
  107.0729 C7H9N+ 1 107.073 -0.74
  108.0808 C7H10N+ 1 108.0808 -0.2
  110.06 C6H8NO+ 1 110.06 -0.32
  117.0575 C8H7N+ 1 117.0573 1.49
  118.0525 C7H6N2+ 1 118.0525 -0.66
  118.0653 C8H8N+ 1 118.0651 1.77
  119.0604 C7H7N2+ 1 119.0604 0.28
  120.0808 C8H10N+ 1 120.0808 -0.16
  121.0886 C8H11N+ 1 121.0886 0
  124.0759 C7H10NO+ 1 124.0757 1.45
  132.0683 C8H8N2+ 1 132.0682 0.94
  133.076 C8H9N2+ 1 133.076 0.05
  134.0838 C8H10N2+ 1 134.0838 -0.72
  135.0555 C7H7N2O+ 1 135.0553 1.74
  136.0757 C8H10NO+ 1 136.0757 0.16
  139.0868 C7H11N2O+ 1 139.0866 1.56
  151.0866 C8H11N2O+ 1 151.0866 -0.06
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  53.0387 2417.8 1
  54.0339 2595.4 1
  55.0417 10934.7 4
  65.0385 26353.4 12
  66.0338 9285.4 4
  66.0463 13874.1 6
  67.0541 5654.8 2
  68.0494 239339.9 109
  78.0338 2733.3 1
  78.0463 4712.6 2
  79.0542 16721.4 7
  80.0495 10641.1 4
  81.0572 39750.3 18
  81.0699 3080.7 1
  82.0651 53712.7 24
  91.0416 13368.7 6
  92.0494 145285.6 66
  93.0447 377296.5 172
  93.0572 23603 10
  94.0651 61237.6 27
  95.0489 4039.9 1
  96.0811 2598.6 1
  104.0496 5217.4 2
  105.0448 3663.7 1
  105.0574 4405.3 2
  106.0524 10562.9 4
  106.0652 66083.6 30
  107.0603 24785.2 11
  107.0729 63067.7 28
  108.0808 19404.9 8
  110.06 9059.7 4
  117.0575 5441.3 2
  118.0525 14248.2 6
  118.0653 5272.5 2
  119.0604 628656.7 287
  120.0808 419837.8 191
  121.0886 97314.5 44
  124.0759 10357.9 4
  132.0683 7425.8 3
  133.076 2185311 999
  134.0838 1625940.9 743
  135.0555 3266.6 1
  136.0757 31772.7 14
  139.0868 2325.1 1
  151.0866 517871.1 236
//