ACCESSION: MSBNK-LCSB-LU080904
RECORD_TITLE: 3-Amino-9-ethylcarbazole; 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 809
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7331
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7328
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 3-Amino-9-ethylcarbazole
CH$NAME: 9-ethylcarbazol-3-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H14N2
CH$EXACT_MASS: 210.1157
CH$SMILES: CCN1C2=C(C=CC=C2)C2=C1C=CC(N)=C2
CH$IUPAC: InChI=1S/C14H14N2/c1-2-16-13-6-4-3-5-11(13)12-9-10(15)7-8-14(12)16/h3-9H,2,15H2,1H3
CH$LINK: CAS
132-32-1
CH$LINK: CHEBI
122149
CH$LINK: PUBCHEM
CID:8588
CH$LINK: INCHIKEY
OXEUETBFKVCRNP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8269
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 14.120 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 211.123
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6995387.15625
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-0910000000-36dce796432c56d0058d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
117.0573 C8H7N+ 1 117.0573 0.34
130.0651 C9H8N+ 1 130.0651 -0.26
137.0119 C9HN2+ 1 137.0134 -11.1
145.0888 C10H11N+ 1 145.0886 1.24
152.0622 C12H8+ 1 152.0621 1.29
154.0651 C11H8N+ 1 154.0651 0.14
155.073 C11H9N+ 1 155.073 0.45
156.0812 C11H10N+ 1 156.0808 2.43
166.0652 C12H8N+ 1 166.0651 0.53
167.073 C12H9N+ 1 167.073 0.46
167.0856 C13H11+ 1 167.0855 0.44
168.0808 C12H10N+ 1 168.0808 0.02
170.0963 C12H12N+ 1 170.0964 -0.92
178.0656 C13H8N+ 1 178.0651 2.45
179.0731 C13H9N+ 1 179.073 0.92
180.0809 C13H10N+ 1 180.0808 0.69
181.076 C12H9N2+ 1 181.076 0.05
182.084 C12H10N2+ 1 182.0838 0.57
183.0917 C12H11N2+ 1 183.0917 0.26
184.1117 C13H14N+ 1 184.1121 -1.97
192.081 C14H10N+ 1 192.0808 1.26
193.089 C14H11N+ 1 193.0886 2
194.0966 C14H12N+ 1 194.0964 0.83
195.0919 C13H11N2+ 1 195.0917 1.11
195.1043 C14H13N+ 1 195.1043 0.23
209.1076 C14H13N2+ 1 209.1073 1.26
210.1153 C14H14N2+ 1 210.1151 0.56
211.1231 C14H15N2+ 1 211.123 0.37
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
117.0573 5238.4 1
130.0651 8132.2 2
137.0119 10955 3
145.0888 14464.8 3
152.0622 5257 1
154.0651 5328.7 1
155.073 8391.5 2
156.0812 7951.7 2
166.0652 190105.8 52
167.073 46801.8 12
167.0856 8724.2 2
168.0808 6480.9 1
170.0963 5128.5 1
178.0656 7541 2
179.0731 177832.3 48
180.0809 144914.4 39
181.076 76335.5 21
182.084 3625692 999
183.0917 241368.3 66
184.1117 12840.8 3
192.081 6674.3 1
193.089 25357.5 6
194.0966 101153.5 27
195.0919 162283.7 44
195.1043 80139.3 22
209.1076 19648.3 5
210.1153 173355.5 47
211.1231 529117.1 145
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