ACCESSION: MSBNK-LCSB-LU105802
RECORD_TITLE: 9-Ethyl-3-nitro-9H-carbazole; LC-ESI-QFT; MS2; CE: 30; 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 7807
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7805
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 30
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$FOCUSED_ION: PRECURSOR_INTENSITY 5119707
MS$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$SPLASH: splash10-03di-0090000000-e3be664f0df12c93acd8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0602 C3H7N2+ 1 71.0604 -2.78
72.0443 C3H6NO+ 1 72.0444 -0.58
79.0058 C4HNO+ 1 79.0053 6.14
83.0604 C4H7N2+ 1 83.0604 0.66
90.0106 C6H2O+ 1 90.01 6.15
96.0556 C6H8O+ 1 96.057 -14.68
104.0009 C5N2O+ 1 104.0005 3.82
110.0712 C7H10O+ 1 110.0726 -12.43
119.0372 C7H5NO+ 1 119.0366 4.92
132.0322 C7H4N2O+ 1 132.0318 3.18
136.0871 C9H12O+ 1 136.0883 -8.87
138.0775 C7H10N2O+ 1 138.0788 -9.44
146.0227 C8H4NO2+ 1 146.0237 -6.79
173.0584 C11H9O2+ 1 173.0597 -7.32
174.0541 C10H8NO2+ 1 174.055 -4.96
186.0538 C11H8NO2+ 1 186.055 -6.01
214.0853 C13H12NO2+ 1 214.0863 -4.35
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
71.0602 10295.9 4
72.0443 16572.6 6
79.0058 9275.3 3
83.0604 4934 1
90.0106 6304.4 2
96.0556 73036 28
104.0009 32998.3 12
110.0712 13833.9 5
119.0372 9706.6 3
132.0322 22642.1 8
136.0871 6930.6 2
138.0775 5163.3 2
146.0227 7179.5 2
173.0584 4435.8 1
174.0541 119734.6 46
186.0538 11539.4 4
214.0853 2546929.2 999
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