ACCESSION: MSBNK-LCSB-LU090706
RECORD_TITLE: N,N-Dimethyl-4-nitrosoaniline; LC-ESI-QFT; MS2; CE: 90; 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 2335
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2331
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 7866321
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$SPLASH: splash10-001i-3900000000-d531999dedccfa11bb69
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0387 C4H5+ 1 53.0386 1.52
  54.0339 C3H4N+ 1 54.0338 1.3
  55.0416 C3H5N+ 1 55.0417 -1.11
  65.0385 C5H5+ 1 65.0386 -0.42
  66.0338 C4H4N+ 1 66.0338 -0.48
  66.0464 C5H6+ 1 66.0464 -0.17
  67.0542 C5H7+ 1 67.0542 -0.73
  68.0494 C4H6N+ 1 68.0495 -0.56
  78.0338 C5H4N+ 1 78.0338 -0.28
  78.0465 C6H6+ 1 78.0464 0.96
  79.0542 C6H7+ 1 79.0542 -0.45
  80.0494 C5H6N+ 1 80.0495 -0.6
  81.0573 C5H7N+ 1 81.0573 -0.24
  82.0651 C5H8N+ 1 82.0651 -0.35
  90.0339 C6H4N+ 1 90.0338 0.69
  91.0417 C6H5N+ 1 91.0417 0.37
  92.0495 C6H6N+ 1 92.0495 -0.01
  93.0448 C5H5N2+ 1 93.0447 0.38
  93.0573 C6H7N+ 1 93.0573 -0.31
  94.0651 C6H8N+ 1 94.0651 0.21
  95.049 C6H7O+ 1 95.0491 -1.39
  104.0496 C7H6N+ 1 104.0495 1.09
  105.0446 C6H5N2+ 1 105.0447 -1.03
  105.0574 C7H7N+ 1 105.0573 0.9
  106.0526 C6H6N2+ 1 106.0525 0.74
  106.0651 C7H8N+ 1 106.0651 0.14
  107.0604 C6H7N2+ 1 107.0604 0.49
  107.0729 C7H9N+ 1 107.073 -0.17
  108.0808 C7H10N+ 1 108.0808 0.43
  110.06 C6H8NO+ 1 110.06 -0.12
  117.0572 C8H7N+ 1 117.0573 -0.47
  118.0525 C7H6N2+ 1 118.0525 -0.14
  118.065 C8H8N+ 1 118.0651 -1.07
  119.0604 C7H7N2+ 1 119.0604 0.4
  120.0808 C8H10N+ 1 120.0808 0.09
  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 0.16
  134.0838 C8H10N2+ 1 134.0838 -0.38
  135.0553 C7H7N2O+ 1 135.0553 0.05
  136.0757 C8H10NO+ 1 136.0757 0.16
  150.0786 C8H10N2O+ 1 150.0788 -0.79
  151.0866 C8H11N2O+ 1 151.0866 0.14
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  53.0387 6607.7 2
  54.0339 3241.2 1
  55.0416 10374.3 4
  65.0385 143012.3 55
  66.0338 49785.5 19
  66.0464 21560.1 8
  67.0542 7022.1 2
  68.0494 385001.5 149
  78.0338 24156.6 9
  78.0465 8715.5 3
  79.0542 55348.2 21
  80.0494 22985.1 8
  81.0573 48221.3 18
  82.0651 88993.3 34
  90.0339 4883.7 1
  91.0417 26757.7 10
  92.0495 535909.2 207
  93.0448 657389.3 254
  93.0573 56912.9 22
  94.0651 68123.3 26
  95.049 11811 4
  104.0496 10237.2 3
  105.0446 14308.5 5
  105.0574 13737.1 5
  106.0526 9933.1 3
  106.0651 176651.9 68
  107.0604 36947.3 14
  107.0729 58157.7 22
  108.0808 39632.4 15
  110.06 37805.8 14
  117.0572 15103.1 5
  118.0525 64879.8 25
  118.065 7770.7 3
  119.0604 934915.4 362
  120.0808 412364.6 159
  121.0886 38284 14
  124.0759 14874.6 5
  132.0683 43832.6 16
  133.076 2577303 999
  134.0838 758745 294
  135.0553 6810.4 2
  136.0757 26995.5 10
  150.0786 2944.2 1
  151.0866 134509.8 52
//