ACCESSION: MSBNK-LCSB-LU105806
RECORD_TITLE: 9-Ethyl-3-nitro-9H-carbazole; 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 1058
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 7748
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7746
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 9-Ethyl-3-nitro-9H-carbazole
CH$NAME: 9-ethyl-3-nitrocarbazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₂N₂O₂
CH$EXACT_MASS: 240.0899
CH$SMILES: CCN1C2=C(C=CC=C2)C2=C1C=CC(=C2)[N+]([O-])=O
CH$IUPAC: InChI=1S/C14H12N2O2/c1-2-15-13-6-4-3-5-11(13)12-9-10(16(17)18)7-8-14(12)15/h3-9H,2H2,1H3
CH$LINK: CAS 86-20-4
CH$LINK: PUBCHEM CID:66573
CH$LINK: INCHIKEY WONHLSYSHMRRGO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 59943

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 14.796 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 241.0972
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5398436.625
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$SPLASH: splash10-0uk9-9600000000-25a9924f079d8042ac46
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.49
  55.0291 C2H3N2+ 1 55.0291 -0.41
  56.0495 C3H6N+ 1 56.0495 0.24
  58.0652 C3H8N+ 1 58.0651 0.59
  67.029 C3H3N2+ 1 67.0291 -0.83
  69.0447 C3H5N2+ 1 69.0447 -0.8
  70.065 C4H8N+ 1 70.0651 -1.85
  71.0604 C3H7N2+ 1 71.0604 -0.1
  72.0444 C3H6NO+ 1 72.0444 -0.16
  78.0104 C5H2O+ 1 78.01 5.44
  79.0058 C4HNO+ 1 79.0053 6.43
  83.0604 C4H7N2+ 1 83.0604 0.2
  90.0106 C6H2O+ 1 90.01 6.06
  95.0604 C5H7N2+ 1 95.0604 0.75
  96.0557 C6H8O+ 1 96.057 -13.65
  102.0103 C7H2O+ 1 102.01 2.49
  103.0059 C6HNO+ 1 103.0053 6.16
  104.001 C5N2O+ 1 104.0005 4.77
  108.0557 C7H8O+ 1 108.057 -11.83
  110.0462 C5H6N2O+ 1 110.0475 -11.69
  110.0713 C7H10O+ 1 110.0726 -12.02
  111.0792 C7H11O+ 1 111.0804 -11.46
  119.0371 C7H5NO+ 1 119.0366 4.85
  121.0284 C7H5O2+ 1 121.0284 -0.29
  121.051 C7H7NO+ 1 121.0522 -9.91
  132.0324 C7H4N2O+ 1 132.0318 4.22
  135.0667 C8H9NO+ 1 135.0679 -8.71
  136.0749 C8H10NO+ 1 136.0757 -5.94
  136.0871 C9H12O+ 1 136.0883 -8.87
  138.0774 C7H10N2O+ 1 138.0788 -10.1
  144.0323 C8H4N2O+ 1 144.0318 3.64
  146.0229 C8H4NO2+ 1 146.0237 -5.22
  150.0775 C8H10N2O+ 1 150.0788 -8.2
  173.0588 C11H9O2+ 1 173.0597 -5.2
  174.0541 C10H8NO2+ 1 174.055 -5.05
  194.0966 C14H12N+ 1 194.0964 0.76
  214.0851 C13H12NO2+ 1 214.0863 -5.56
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  53.0022 3728.8 4
  55.0291 8466.3 10
  56.0495 10402.4 13
  58.0652 47292.5 61
  67.029 25698.7 33
  69.0447 6905.5 8
  70.065 2947.7 3
  71.0604 479835.7 621
  72.0444 7603.1 9
  78.0104 2759.3 3
  79.0058 248460.2 321
  83.0604 256423.8 332
  90.0106 28071.8 36
  95.0604 6911.6 8
  96.0557 264469.3 342
  102.0103 2089.9 2
  103.0059 4241.7 5
  104.001 770921.8 999
  108.0557 30506.6 39
  110.0462 30951.8 40
  110.0713 22718.6 29
  111.0792 8130.5 10
  119.0371 24806.7 32
  121.0284 1981.8 2
  121.051 3139.7 4
  132.0324 71365.2 92
  135.0667 5297.1 6
  136.0749 2685.6 3
  136.0871 20149.6 26
  138.0774 8816.7 11
  144.0323 6527.8 8
  146.0229 34022.5 44
  150.0775 2754 3
  173.0588 2601.8 3
  174.0541 8189.8 10
  194.0966 3717.8 4
  214.0851 5568.2 7
//