ACCESSION: MSBNK-LCSB-LU080903
RECORD_TITLE: 3-Amino-9-ethylcarbazole; LC-ESI-QFT; MS2; CE: 45; 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 7358
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7356
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 6015283.59375
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$SPLASH: splash10-01q9-0970000000-8ffe83451aca653b9ec9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  137.0116 C9HN2+ 1 137.0134 -13.32
  145.0886 C10H11N+ 1 145.0886 -0.02
  166.0652 C12H8N+ 1 166.0651 0.26
  167.0729 C12H9N+ 1 167.073 -0.45
  168.0805 C12H10N+ 1 168.0808 -1.43
  170.0965 C12H12N+ 1 170.0964 0.24
  179.0731 C13H9N+ 1 179.073 0.58
  180.0809 C13H10N+ 1 180.0808 0.43
  181.0761 C12H9N2+ 1 181.076 0.38
  182.0839 C12H10N2+ 1 182.0838 0.49
  183.0917 C12H11N2+ 1 183.0917 0.35
  184.112 C13H14N+ 1 184.1121 -0.56
  194.0965 C14H12N+ 1 194.0964 0.36
  195.0919 C13H11N2+ 1 195.0917 1.26
  195.1043 C14H13N+ 1 195.1043 0.23
  209.1074 C14H13N2+ 1 209.1073 0.39
  210.1153 C14H14N2+ 1 210.1151 0.63
  211.1229 C14H15N2+ 1 211.123 -0.43
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  137.0116 6992.7 2
  145.0886 10480.3 3
  166.0652 72838.9 27
  167.0729 6853.2 2
  168.0805 2642.5 1
  170.0965 7541.4 2
  179.0731 25494 9
  180.0809 29913.9 11
  181.0761 17467.8 6
  182.0839 2618876 999
  183.0917 255301.2 97
  184.112 8962.6 3
  194.0965 85191.7 32
  195.0919 29944.9 11
  195.1043 84480.2 32
  209.1074 16634.4 6
  210.1153 154959.5 59
  211.1229 2594298.5 989
//