ACCESSION: MSBNK-LCSB-LU105805
RECORD_TITLE: 9-Ethyl-3-nitro-9H-carbazole; 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 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 7749
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7747
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 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$CHROMATOGRAPHY: RETENTION_TIME 14.796 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 5534735.78125
MS$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$SPLASH: splash10-0ul1-9800000000-2c5ea19ed1b1a967ead0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.56
55.0291 C2H3N2+ 1 55.0291 0.28
56.0496 C3H6N+ 1 56.0495 2.08
58.0651 C3H8N+ 1 58.0651 0
67.0291 C3H3N2+ 1 67.0291 0.77
69.0446 C3H5N2+ 1 69.0447 -1.24
70.0651 C4H8N+ 1 70.0651 0
71.0603 C3H7N2+ 1 71.0604 -0.42
72.0443 C3H6NO+ 1 72.0444 -0.69
78.0105 C5H2O+ 1 78.01 6.52
79.0057 C4HNO+ 1 79.0053 6.05
83.0604 C4H7N2+ 1 83.0604 -0.07
90.0106 C6H2O+ 1 90.01 5.98
95.0603 C5H7N2+ 1 95.0604 -0.69
96.0556 C6H8O+ 1 96.057 -13.81
102.0107 C7H2O+ 1 102.01 6.61
103.0058 C6HNO+ 1 103.0053 5.27
104.001 C5N2O+ 1 104.0005 4.7
108.0556 C7H8O+ 1 108.057 -12.67
110.0461 C5H6N2O+ 1 110.0475 -11.97
110.0713 C7H10O+ 1 110.0726 -12.09
111.0792 C7H11O+ 1 111.0804 -11.05
119.0371 C7H5NO+ 1 119.0366 4.41
121.028 C7H5O2+ 1 121.0284 -3.19
121.0508 C7H7NO+ 1 121.0522 -11.99
132.0324 C7H4N2O+ 1 132.0318 4.11
135.0665 C8H9NO+ 1 135.0679 -9.84
136.0743 C8H10NO+ 1 136.0757 -10.53
136.087 C9H12O+ 1 136.0883 -9.43
138.0774 C7H10N2O+ 1 138.0788 -9.55
144.0322 C8H4N2O+ 1 144.0318 2.58
146.0228 C8H4NO2+ 1 146.0237 -5.85
150.0774 C8H10N2O+ 1 150.0788 -9.32
173.0588 C11H9O2+ 1 173.0597 -5.2
174.0542 C10H8NO2+ 1 174.055 -4.35
186.0542 C11H8NO2+ 1 186.055 -3.87
194.0965 C14H12N+ 1 194.0964 0.13
214.0854 C13H12NO2+ 1 214.0863 -3.99
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
53.0022 2693.3 2
55.0291 5802.4 5
56.0496 5950.2 5
58.0651 47057.9 44
67.0291 17559 16
69.0446 6248.6 5
70.0651 9818.5 9
71.0603 690702.8 652
72.0443 8479.1 8
78.0105 6965.5 6
79.0057 268664.2 253
83.0604 319615.2 301
90.0106 55712 52
95.0603 13579.4 12
96.0556 584380.7 551
102.0107 3369.7 3
103.0058 11723 11
104.001 1058011.6 999
108.0556 53996.8 50
110.0461 48967.2 46
110.0713 67144.5 63
111.0792 20580.9 19
119.0371 101303.2 95
121.028 3107.3 2
121.0508 3833.4 3
132.0324 276700.1 261
135.0665 7836.8 7
136.0743 7211.6 6
136.087 103697.1 97
138.0774 35166.5 33
144.0322 22188.8 20
146.0228 81078.8 76
150.0774 10187.9 9
173.0588 24385.7 23
174.0542 58127.7 54
186.0542 16029.6 15
194.0965 6767.8 6
214.0854 91891.1 86
//
