ACCESSION: MSBNK-LCSB-LU059803
RECORD_TITLE: 1,1,2-Trimethyl-1H-benzo[e]indole; 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 598
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9122
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9120
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 1,1,2-Trimethyl-1H-benzo[e]indole
CH$NAME: 1,1,2-trimethylbenzo[e]indole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₅N
CH$EXACT_MASS: 209.1204
CH$SMILES: CC1=NC2=C(C3=C(C=CC=C3)C=C2)C1(C)C
CH$IUPAC: InChI=1S/C15H15N/c1-10-15(2,3)14-12-7-5-4-6-11(12)8-9-13(14)16-10/h4-9H,1-3H3
CH$LINK: CAS 41532-84-7
CH$LINK: PUBCHEM CID:170530
CH$LINK: INCHIKEY WJZSZXCWMATYFX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 149093

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 17.412 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 210.1277
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2391023.5
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$SPLASH: splash10-01ot-0940000000-68348d2d135f0413a1bf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  178.0778 C14H10+ 1 178.0777 0.83
  180.0807 C13H10N+ 1 180.0808 -0.24
  193.1012 C15H13+ 1 193.1012 0.08
  194.0964 C14H12N+ 1 194.0964 -0.19
  195.1044 C14H13N+ 1 195.1043 0.54
  210.1278 C15H16N+ 1 210.1277 0.21
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  178.0778 2823 1
  180.0807 14799 7
  193.1012 12793.6 6
  194.0964 32244.9 16
  195.1044 1996830.6 999
  210.1278 1082229.6 541
//