ACCESSION: MSBNK-LCSB-LU090704
RECORD_TITLE: N,N-Dimethyl-4-nitrosoaniline; LC-ESI-QFT; MS2; CE: 60; 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_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 2338
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2337
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 4.498 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 4860045.78125
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: splash10-0f89-0900000000-4f56f86b1225f799ff3f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0417 C3H5N+ 1 55.0417 0.58
65.0386 C5H5+ 1 65.0386 0.25
66.0337 C4H4N+ 1 66.0338 -1.86
66.0464 C5H6+ 1 66.0464 -0.28
68.0495 C4H6N+ 1 68.0495 -0.13
79.0543 C6H7+ 1 79.0542 0.59
80.0495 C5H6N+ 1 80.0495 0.87
81.0574 C5H7N+ 1 81.0573 0.91
82.0651 C5H8N+ 1 82.0651 -0.16
92.0494 C6H6N+ 1 92.0495 -0.48
93.0448 C5H5N2+ 1 93.0447 0.8
93.0573 C6H7N+ 1 93.0573 0.03
94.0652 C6H8N+ 1 94.0651 1.11
96.0808 C6H10N+ 1 96.0808 0.35
106.0527 C6H6N2+ 1 106.0525 1.08
106.0652 C7H8N+ 1 106.0651 0.26
107.0604 C6H7N2+ 1 107.0604 0.33
107.0729 C7H9N+ 1 107.073 -0.27
108.0806 C7H10N+ 1 108.0808 -1.22
110.06 C6H8NO+ 1 110.06 0.07
118.0652 C8H8N+ 1 118.0651 0.33
119.0605 C7H7N2+ 1 119.0604 1.09
120.0809 C8H10N+ 1 120.0808 0.7
121.0887 C8H11N+ 1 121.0886 0.73
124.0759 C7H10NO+ 1 124.0757 1.41
133.0761 C8H9N2+ 1 133.076 0.94
134.0839 C8H10N2+ 1 134.0838 0.27
136.0759 C8H10NO+ 1 136.0757 1.24
139.0868 C7H11N2O+ 1 139.0866 1.73
151.0867 C8H11N2O+ 1 151.0866 0.55
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
55.0417 4022.1 2
65.0386 4752.2 2
66.0337 2757.9 1
66.0464 3978.3 2
68.0495 88197.1 44
79.0543 2245 1
80.0495 5431.2 2
81.0574 19820.7 10
82.0651 21576.4 10
92.0494 19588.4 9
93.0448 124385.2 63
93.0573 10045.3 5
94.0652 31916.3 16
96.0808 3727.8 1
106.0527 4192.7 2
106.0652 19705 10
107.0604 9573.7 4
107.0729 33245.9 16
108.0806 23194.2 11
110.06 2615.6 1
118.0652 2784 1
119.0605 209377.6 106
120.0809 278017.6 141
121.0887 181522.1 92
124.0759 11036 5
133.0761 975847 497
134.0839 1959535.6 999
136.0759 25160.1 12
139.0868 3154.9 1
151.0867 1497748.5 763
//
