ACCESSION: MSBNK-LCSB-LU080901
RECORD_TITLE: 3-Amino-9-ethylcarbazole; LC-ESI-QFT; MS2; CE: 15; 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 7367
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7362
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 7729138.5625
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$SPLASH: splash10-03di-0090000000-ff1ff282a603b8dd69aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  182.084 C12H10N2+ 1 182.0838 0.91
  183.092 C12H11N2+ 1 183.0917 2.01
  194.0969 C14H12N+ 1 194.0964 2.56
  210.1155 C14H14N2+ 1 210.1151 1.43
  211.1228 C14H15N2+ 1 211.123 -0.64
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  182.084 238689.2 41
  183.092 19000.7 3
  194.0969 9030.1 1
  210.1155 7857.2 1
  211.1228 5790364 999
//